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N-[(4-Chlorophenyl)carbamothioyl]-4-biphenylcarboxamide
c1ccc(cc1)c2ccc(cc2)C(=O)NC(=S)Nc3ccc(cc3)Cl
InChI=1S/C20H15ClN2OS/c21-17-10-12-18(13-11-17)22-20(25)23-19(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H2,22,23,24,25)
VWUXTMZNYAQUJI-UHFFFAOYSA-N
CSID:1126950, http://www.chemspider.com/Chemical-Structure.1126950.html (accessed 14:57, Jul 1, 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): 567.99 (Adapted Stein & Brown method) Melting Pt (deg C): 244.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-012 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.04679 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00043397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.167E-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: -9.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9389 Biowin2 (Non-Linear Model) : 0.9510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0954 (months ) Biowin4 (Primary Survey Model) : 3.5688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7243 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): 6.67E-008 Pa (5E-010 mm Hg) Log Koa (Koawin est ): 15.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45 Octanol/air (Koa) model: 1.43E+003 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 = 24.4301 E-12 cm3/molecule-sec Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.254 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 : 9717 Log Koc: 3.988 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 = 6696) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 3.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.526E+008 hours (1.469E+007 days) Half-Life from Model Lake : 3.847E+009 hours (1.603E+008 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 0.019 10.5 1000 Water 2.83 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 46.8 1.3e+004 0 Persistence Time: 4.72e+003 hr
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