- Double-bond stereo
- 2 of 2 defined stereocentres
(E)-2-(5-Chloro-2-thienyl)-N-[(3S)-1-{4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxo-3-pyrrolidinyl]ethenesulfonamide
C[C@H](C1=CC(=C(C=C1)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/C3=CC=C(S3)Cl)F)N(C)C
InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17+/m1/s1
AFDHTIFDRFSZDA-IUJLQVPDSA-N
CSID:9354018, http://www.chemspider.com/Chemical-Structure.9354018.html (accessed 21:56, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.82 (Adapted Stein & Brown method) Melting Pt (deg C): 257.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-013 (Modified Grain method) Subcooled liquid VP: 9.48E-011 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): 6.359 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2354.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.686E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -12.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4647 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2336 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5299 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2393 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): 1.26E-008 Pa (9.48E-011 mm Hg) Log Koa (Koawin est ): 15.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 237 Octanol/air (Koa) model: 612 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 = 171.0190 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 178.6190 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 9.897E+004 Log Koc: 4.996 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 = 1.311 (BCF = 20.46) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.188E+011 hours (1.328E+010 days) Half-Life from Model Lake : 3.478E+012 hours (1.449E+011 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.000173 1.42 1000 Water 10.7 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 0.12 3.89e+004 0 Persistence Time: 5.1e+003 hr
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