Try beta.chemspider
N~6~-Phenyl-7H-purine-2,6-diamine
c1ccc(cc1)Nc2c3c(nc[nH]3)nc(n2)N
InChI=1S/C11H10N6/c12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17)
AWRCGEJILTVONY-UHFFFAOYSA-N
CSID:2853669, http://www.chemspider.com/Chemical-Structure.2853669.html (accessed 01:41, Jul 7, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.95 (Adapted Stein & Brown method) Melting Pt (deg C): 209.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-010 (Modified Grain method) Subcooled liquid VP: 4.14E-008 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): 1919 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.105E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -11.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3004 Biowin2 (Non-Linear Model) : 0.0981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4513 (weeks-months) Biowin4 (Primary Survey Model) : 3.3095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2270 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0739 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 13.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 3.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.222 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 220.7 Log Koc: 2.344 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 = 0.400 (BCF = 2.514) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 4.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.812E+010 hours (7.55E+008 days) Half-Life from Model Lake : 1.977E+011 hours (8.236E+009 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.74e-005 0.741 1000 Water 34.2 900 1000 Soil 65.7 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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