Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl (2S,5S)-2-(4-methylphenyl)-1-[(4-methylphenyl)sulfonyl]-5-(2-methyl-2-propanyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(cc2)C)S(=O)(=O)c3ccc(cc3)C)C(C)(C)C
InChI=1S/C25H31NO4S/c1-7-30-24(27)21-16-22(25(4,5)6)26(23(21)19-12-8-17(2)9-13-19)31(28,29)20-14-10-18(3)11-15-20/h8-16,22-23H,7H2,1-6H3/t22-,23-/m0/s1
MDQAQGCYQUNCFO-GOTSBHOMSA-N
CSID:5042283, http://www.chemspider.com/Chemical-Structure.5042283.html (accessed 10:11, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.10 (Adapted Stein & Brown method) Melting Pt (deg C): 228.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method) Subcooled liquid VP: 3.95E-009 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): 0.007032 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.157E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -7.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6369 Biowin2 (Non-Linear Model) : 0.5618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0017 (months ) Biowin4 (Primary Survey Model) : 3.1491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0184 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1266 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): 5.27E-007 Pa (3.95E-009 mm Hg) Log Koa (Koawin est ): 13.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7 Octanol/air (Koa) model: 14.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8138 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.950 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.179E+005 Log Koc: 5.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.150 (BCF = 1.413e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 8.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.456E+006 hours (6.067E+004 days) Half-Life from Model Lake : 1.588E+007 hours (6.618E+005 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.0189 1.9 1000 Water 2.22 1.44e+003 1000 Soil 35.2 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 4.27e+003 hr
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