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N-(4-Chlorophenyl)-3-[(cyclohexylcarbamoyl)amino]-4-(4-morpholinyl)benzenesulfonamide
c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)NC3CCCCC3)N4CCOCC4)Cl
InChI=1S/C23H29ClN4O4S/c24-17-6-8-19(9-7-17)27-33(30,31)20-10-11-22(28-12-14-32-15-13-28)21(16-20)26-23(29)25-18-4-2-1-3-5-18/h6-11,16,18,27H,1-5,12-15H2,(H2,25,26,29)
AUGOWHRRUIZNAN-UHFFFAOYSA-N
CSID:10931139, http://www.chemspider.com/Chemical-Structure.10931139.html (accessed 10:02, Apr 26, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.10 (Adapted Stein & Brown method) Melting Pt (deg C): 286.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-015 (Modified Grain method) Subcooled liquid VP: 2.05E-012 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): 0.1103 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018165 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 : 2.81E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.506E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -15.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2222 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6396 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6733 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5843 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6070 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): 2.73E-010 Pa (2.05E-012 mm Hg) Log Koa (Koawin est ): 20.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+004 Octanol/air (Koa) model: 7.08E+007 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 = 158.7061 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 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 : 1.399E+004 Log Koc: 4.146 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 = 2.778 (BCF = 599.3) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.81E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.626E+014 hours (1.928E+013 days) Half-Life from Model Lake : 5.047E+015 hours (2.103E+014 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 4.02e-006 1.62 1000 Water 3.55 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 5.68 3.89e+004 0 Persistence Time: 8.6e+003 hr
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