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4-{[(3-Chlorophenyl)carbamoyl]amino}-N-(2-methyl-2-propanyl)benzamide
CC(C)(C)NC(=O)c1ccc(cc1)NC(=O)Nc2cccc(c2)Cl
InChI=1S/C18H20ClN3O2/c1-18(2,3)22-16(23)12-7-9-14(10-8-12)20-17(24)21-15-6-4-5-13(19)11-15/h4-11H,1-3H3,(H,22,23)(H2,20,21,24)
BFAIRRDFLNUVKU-UHFFFAOYSA-N
CSID:20707839, http://www.chemspider.com/Chemical-Structure.20707839.html (accessed 14:39, Apr 30, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.84 (Adapted Stein & Brown method) Melting Pt (deg C): 231.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-011 (Modified Grain method) Subcooled liquid VP: 2.66E-009 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): 1.747 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.194E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4267 Biowin2 (Non-Linear Model) : 0.0498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9620 (months ) Biowin4 (Primary Survey Model) : 3.2354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0493 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4705 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): 3.55E-007 Pa (2.66E-009 mm Hg) Log Koa (Koawin est ): 18.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46 Octanol/air (Koa) model: 5.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.8966 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3708 Log Koc: 3.569 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 = 2.523 (BCF = 333.6) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.257E+012 hours (2.607E+011 days) Half-Life from Model Lake : 6.826E+013 hours (2.844E+012 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 4.08e-007 3.43 1000 Water 8.23 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.91 1.3e+004 0 Persistence Time: 2.97e+003 hr
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