Check beta.chemspider
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dicon
Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
YAPQBXQYLJRXSA-UHFFFAOYSA-N
CSID:5236, https://aesircybersecurity.com/Chemical-Structure.5236.html (accessed 04:51, May 18, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed on Users
Validated for Experts, Validated by Users, Non-Validated, Entfern by Users
Predicted dating are generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Prognostic data is generated using and STATES Environmental Protected Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Logged Kow (KOWWIN v1.67 estimate) = -0.05 Log Kow (Exper. database match) = -0.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pound, Vapor Pressure Quotes (MPBPWIN v1.42): Boiling Pt (deg C): 483.47 (Adapted Stein & Brown method) Melting Pt (deg C): 204.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) MP (exp database): 357 deg C Subcooled liquid VP: 7.17E-008 mm Hg (25 niveau C, Mod-Grain method) Water Dissolving Estimate from Log Kow (WSKOW v1.41): Water Solubility with 25 deg C (mg/L): 1.248e+004 log Kow use: -0.78 (expkow database) no-melting pt equation pre-owned Water Sol (Exper. databases match) = 330 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragmentation: Wat Sold (v1.01 est) = 32619 mg/L Whats Sol (Exper. database match) = 330.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Legislative Constant (25 deg C) [HENRYWIN v3.10]: Relationship Method : 1.63E-011 atm-m3/mole Group Methoding: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.147E-016 atm-m3/mole Log Octanol-Air Shelving Corrector (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (exp database) Login Kaw used: -9.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.396 Log Koa (experimental database): None Probabilities of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6618 Biowin2 (Non-Linear Model) : 0.6107 Expert Survey Biodegradation Erkenntnisse: Biowin3 (Ultimate Take Model): 2.8010 (weeks ) Biowin4 (Primary Survey Model) : 3.5878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1852 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Chances: Biowin7 (Anaerobic Linear Model): 0.5815 Ready Biodegradability Forecasting: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible is current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin test ): 8.396 Kp (particle/gas separation coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 6.11E-005 Fraction sorbed to airborn particles (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.00486 Airy Oxidation (25 level C) [AopWin v1.92]: Hydroxyl Radicals Reactions: OVERALL OH Rate Constant = 18.8609 E-12 cm3/molecule-sec Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.805 Hrs Green Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: and sorbed fraction may be resistant to pneumatic oxidation Bottom Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueously Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can DOES shall estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.78 (expkow database) Volatilization from Water: Henry LC: 1.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.821E+007 hours (2.009E+006 days) Half-Life from Scale Lake : 5.26E+008 hours (2.192E+007 days) Ejection In Sewerage Special: Overall removal: 1.85 percent Total biodegradation: 0.09 prozentual Total sludge adsorption: 1.76 anteile Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Blow 0.318 13.6 1000 Water 40.5 360 1000 Ground 59.1 720 1000 Sediment 0.0742 3.24e+003 0 Persistence Time: 513 hr
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