Try beta.chemspider
N-(Benzylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
O=C(NCc1ccccc1)NC(=O)Cn2c3c(nc2Cl)N(C(=O)N(C3=O)C)C
InChI=1S/C17H17ClN6O4/c1-22-13-12(14(26)23(2)17(22)28)24(15(18)21-13)9-11(25)20-16(27)19-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,19,20,25,27)
PTBFDSZYLNXVNF-UHFFFAOYSA-N
CSID:6322676, http://www.chemspider.com/Chemical-Structure.6322676.html (accessed 19:01, Apr 29, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.98 (Adapted Stein & Brown method) Melting Pt (deg C): 334.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-018 (Modified Grain method) Subcooled liquid VP: 3.78E-015 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): 90.4 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.894E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -21.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5005 Biowin2 (Non-Linear Model) : 0.0494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1200 (months ) Biowin4 (Primary Survey Model) : 3.1032 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4504 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0344 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): 5.04E-013 Pa (3.78E-015 mm Hg) Log Koa (Koawin est ): 23.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95E+006 Octanol/air (Koa) model: 7.96E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4902 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.48 Log Koc: 1.720 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 = 0.653 (BCF = 4.493) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 4.34E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.714E+020 hours (1.131E+019 days) Half-Life from Model Lake : 2.961E+021 hours (1.234E+020 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.36e-008 5.19 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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