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N-{2-[(2-Phenoxyethyl)carbamoyl]phenyl}-1-(phenylsulfonyl)prolinamide
c1ccc(cc1)OCCNC(=O)c2ccccc2NC(=O)C3CCCN3S(=O)(=O)c4ccccc4
InChI=1S/C26H27N3O5S/c30-25(27-17-19-34-20-10-3-1-4-11-20)22-14-7-8-15-23(22)28-26(31)24-16-9-18-29(24)35(32,33)21-12-5-2-6-13-21/h1-8,10-15,24H,9,16-19H2,(H,27,30)(H,28,31)
MRULFAKWLMWDHH-UHFFFAOYSA-N
CSID:2234289, http://www.chemspider.com/Chemical-Structure.2234289.html (accessed 01:19, Apr 30, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.03 (Adapted Stein & Brown method) Melting Pt (deg C): 330.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-018 (Modified Grain method) Subcooled liquid VP: 6.62E-015 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): 0.5737 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.615E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -15.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3210 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9859 (months ) Biowin4 (Primary Survey Model) : 3.6334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0223 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2899 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): 8.83E-013 Pa (6.62E-015 mm Hg) Log Koa (Koawin est ): 18.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+006 Octanol/air (Koa) model: 1.29E+006 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 = 80.4120 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.596 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 : 8.703E+004 Log Koc: 4.940 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 = 2.129 (BCF = 134.5) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.994E+013 hours (2.498E+012 days) Half-Life from Model Lake : 6.539E+014 hours (2.725E+013 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.0253 3.19 1000 Water 10.4 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 1.37 1.3e+004 0 Persistence Time: 2.36e+003 hr
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