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- 1 of 1 defined stereocentres
(2R)-2-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoate
[O-]C(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc2ccccc2
InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/p-1/t15-/m1/s1
CGRCVIZBNRUWLY-OAHLLOKOSA-M
CSID:5296340, http://www.chemspider.com/Chemical-Structure.5296340.html (accessed 15:44, Jun 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.80 (Adapted Stein & Brown method) Melting Pt (deg C): 205.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-010 (Modified Grain method) Subcooled liquid VP: 6.64E-008 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): 102.4 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.345E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -9.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9056 Biowin2 (Non-Linear Model) : 0.8879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7303 (weeks-months) Biowin4 (Primary Survey Model) : 3.6404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0478 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2772 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): 8.85E-006 Pa (6.64E-008 mm Hg) Log Koa (Koawin est ): 11.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.339 Octanol/air (Koa) model: 0.212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3819 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.264 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2335 Log Koc: 3.368 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 = 0.500 (BCF = 3.162) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.419E+007 hours (2.675E+006 days) Half-Life from Model Lake : 7.003E+008 hours (2.918E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.00244 10.5 1000 Water 14 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.191 8.1e+003 0 Persistence Time: 1.72e+003 hr
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