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N-{[3-Chloro-4-(1-pyrrolidinyl)phenyl]carbamothioyl}-4-isopropylbenzamide
CC(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(c(c2)Cl)N3CCCC3
InChI=1S/C21H24ClN3OS/c1-14(2)15-5-7-16(8-6-15)20(26)24-21(27)23-17-9-10-19(18(22)13-17)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,26,27)
JCCCNGCIGLJTJS-UHFFFAOYSA-N
CSID:1117773, http://www.chemspider.com/Chemical-Structure.1117773.html (accessed 00:07, Jul 5, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.01 (Adapted Stein & Brown method) Melting Pt (deg C): 242.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-012 (Modified Grain method) Subcooled liquid VP: 5.98E-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): 0.006652 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -10.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6435 Biowin2 (Non-Linear Model) : 0.2733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6662 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1568 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1816 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1654 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): 7.97E-008 Pa (5.98E-010 mm Hg) Log Koa (Koawin est ): 17.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.6 Octanol/air (Koa) model: 2.52E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.5793 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.499E+004 Log Koc: 4.176 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 = 4.395 (BCF = 2.484e+004) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 9.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+009 hours (4.916E+007 days) Half-Life from Model Lake : 1.287E+010 hours (5.362E+008 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.00187 2.63 1000 Water 0.791 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.4 3.89e+004 0 Persistence Time: 1.35e+004 hr
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