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2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(diphenylmethyl)acetamide
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)NC(c3ccccc3)c4ccccc4
InChI=1S/C22H21N5O3/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)13-17(28)24-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,18H,13H2,1-2H3,(H,24,28)
BTEDSZFRVNCKDX-UHFFFAOYSA-N
CSID:1014347, http://www.chemspider.com/Chemical-Structure.1014347.html (accessed 13:28, Apr 24, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.60 (Adapted Stein & Brown method) Melting Pt (deg C): 311.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-017 (Modified Grain method) Subcooled liquid VP: 8.15E-014 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): 17.91 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.473E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -17.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0218 Biowin2 (Non-Linear Model) : 0.9726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2974 (weeks-months) Biowin4 (Primary Survey Model) : 3.4809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2306 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4452 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): 1.09E-011 Pa (8.15E-014 mm Hg) Log Koa (Koawin est ): 20.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+005 Octanol/air (Koa) model: 3E+007 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 = 42.6889 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.007 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 : 1857 Log Koc: 3.269 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 = 1.294 (BCF = 19.69) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 7.78E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+016 hours (6.298E+014 days) Half-Life from Model Lake : 1.649E+017 hours (6.871E+015 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.68e-005 6.01 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
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