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3-{[(3-Chlorophenyl)carbamoyl]amino}-4-(1-pyrrolidinyl)benzamide
c1cc(cc(c1)Cl)NC(=O)Nc2cc(ccc2N3CCCC3)C(=O)N
InChI=1S/C18H19ClN4O2/c19-13-4-3-5-14(11-13)21-18(25)22-15-10-12(17(20)24)6-7-16(15)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9H2,(H2,20,24)(H2,21,22,25)
CCKKQUXIJUBXTB-UHFFFAOYSA-N
CSID:4094009, http://www.chemspider.com/Chemical-Structure.4094009.html (accessed 20:15, May 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.07 (Adapted Stein & Brown method) Melting Pt (deg C): 248.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 3.09E-010 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): 6.768 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18406 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 : 4.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.162E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -16.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3992 Biowin2 (Non-Linear Model) : 0.0257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8906 (months ) Biowin4 (Primary Survey Model) : 3.0821 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1710 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3570 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): 4.12E-008 Pa (3.09E-010 mm Hg) Log Koa (Koawin est ): 20.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.8 Octanol/air (Koa) model: 3.69E+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 = 217.4843 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 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 : 7407 Log Koc: 3.870 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 = 1.922 (BCF = 83.58) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 4.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.653E+015 hours (1.106E+014 days) Half-Life from Model Lake : 2.894E+016 hours (1.206E+015 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 9.7e-009 1.18 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.643 1.3e+004 0 Persistence Time: 2.81e+003 hr
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