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N-{[3-Chloro-4-(1-piperidinyl)phenyl]carbamothioyl}-2-methylbenzamide
Cc1ccccc1C(=O)NC(=S)Nc2ccc(c(c2)Cl)N3CCCCC3
InChI=1S/C20H22ClN3OS/c1-14-7-3-4-8-16(14)19(25)23-20(26)22-15-9-10-18(17(21)13-15)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,26)
IUTOGNZKHRRABF-UHFFFAOYSA-N
CSID:968668, http://www.chemspider.com/Chemical-Structure.968668.html (accessed 14:55, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.46 (Adapted Stein & Brown method) Melting Pt (deg C): 241.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-012 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 0.01846 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.318E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -10.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6502 Biowin2 (Non-Linear Model) : 0.3146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6972 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0697 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4166 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): 9.84E-008 Pa (7.38E-010 mm Hg) Log Koa (Koawin est ): 16.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.5 Octanol/air (Koa) model: 1.27E+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 = 105.9870 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 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 : 9256 Log Koc: 3.966 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 = 4.074 (BCF = 1.185e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 7.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.538E+009 hours (6.406E+007 days) Half-Life from Model Lake : 1.677E+010 hours (6.989E+008 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.00128 2.42 1000 Water 1.03 4.32e+003 1000 Soil 56.6 8.64e+003 1000 Sediment 42.3 3.89e+004 0 Persistence Time: 1.29e+004 hr
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