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4-{[(3-Chlorophenyl)carbamoyl]amino}-N-cyclohexylbenzenesulfonamide
c1cc(cc(c1)Cl)NC(=O)Nc2ccc(cc2)S(=O)(=O)NC3CCCCC3
InChI=1S/C19H22ClN3O3S/c20-14-5-4-8-17(13-14)22-19(24)21-15-9-11-18(12-10-15)27(25,26)23-16-6-2-1-3-7-16/h4-5,8-13,16,23H,1-3,6-7H2,(H2,21,22,24)
SZLNIGHUQAMAIY-UHFFFAOYSA-N
CSID:876729, http://www.chemspider.com/Chemical-Structure.876729.html (accessed 19:36, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.86 (Adapted Stein & Brown method) Melting Pt (deg C): 248.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-012 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.2519 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026901 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 : 2.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.514E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -11.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3709 Biowin2 (Non-Linear Model) : 0.0082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0911 (months ) Biowin4 (Primary Survey Model) : 3.0939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3184 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8902 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): 4.17E-008 Pa (3.13E-010 mm Hg) Log Koa (Koawin est ): 16.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.9 Octanol/air (Koa) model: 1.25E+004 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 = 73.4893 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.747 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 : 1.181E+004 Log Koc: 4.072 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 = 2.939 (BCF = 868.4) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.583E+010 hours (1.91E+009 days) Half-Life from Model Lake : 5E+011 hours (2.083E+010 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.000512 3.49 1000 Water 7.11 1.44e+003 1000 Soil 81 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.23e+003 hr
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