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9-Phenyl-9H-purine-6-carbonitrile
N#Cc3ncnc1c3ncn1c2ccccc2
InChI=1S/C12H7N5/c13-6-10-11-12(15-7-14-10)17(8-16-11)9-4-2-1-3-5-9/h1-5,7-8H
UYNRDVMJCOMHJG-UHFFFAOYSA-N
CSID:8808130, http://www.chemspider.com/Chemical-Structure.8808130.html (accessed 00:48, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.12 (Adapted Stein & Brown method) Melting Pt (deg C): 186.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-008 (Modified Grain method) Subcooled liquid VP: 7.28E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6990 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5448.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.288E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -12.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0773 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6499 (weeks-months) Biowin4 (Primary Survey Model) : 3.4683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1832 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3863 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.71E-005 Pa (7.28E-007 mm Hg) Log Koa (Koawin est ): 13.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0309 Octanol/air (Koa) model: 2.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.527 Mackay model : 0.712 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7439 E-12 cm3/molecule-sec Half-Life = 1.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 273.3 Log Koc: 2.437 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be 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: 0.49 (estimated) Volatilization from Water: Henry LC: 6.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+011 hours (5.206E+009 days) Half-Life from Model Lake : 1.363E+012 hours (5.679E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent 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) Air 2.4e-007 26.4 1000 Water 44.4 900 1000 Soil 55.5 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1e+003 hr
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