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2-(4-Chlorophenyl)-N-{[4-(4-methyl-1-piperidinyl)phenyl]carbamothioyl}acetamide
CC1CCN(CC1)c2ccc(cc2)NC(=S)NC(=O)Cc3ccc(cc3)Cl
InChI=1S/C21H24ClN3OS/c1-15-10-12-25(13-11-15)19-8-6-18(7-9-19)23-21(27)24-20(26)14-16-2-4-17(22)5-3-16/h2-9,15H,10-14H2,1H3,(H2,23,24,26,27)
HVXMMVUGBCTGAA-UHFFFAOYSA-N
CSID:2223798, http://www.chemspider.com/Chemical-Structure.2223798.html (accessed 00:17, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.71 (Adapted Stein & Brown method) Melting Pt (deg C): 245.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-012 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 0.02849 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -10.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.703 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) : -0.2073 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1822 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): 6.03E-008 Pa (4.52E-010 mm Hg) Log Koa (Koawin est ): 16.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.8 Octanol/air (Koa) model: 1.24E+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 = 233.4970 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 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 : 3.928E+004 Log Koc: 4.594 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 = 3.826 (BCF = 6693) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 3.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.19E+009 hours (1.329E+008 days) Half-Life from Model Lake : 3.48E+010 hours (1.45E+009 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.00106 1.1 1000 Water 1.43 4.32e+003 1000 Soil 60.4 8.64e+003 1000 Sediment 38.2 3.89e+004 0 Persistence Time: 1.16e+004 hr
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