Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(4-Fluorophenyl)sulfonyl]-N-(4-hydroxyphenyl)-L-prolinamide
c1cc(ccc1NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)F)O
InChI=1S/C17H17FN2O4S/c18-12-3-9-15(10-4-12)25(23,24)20-11-1-2-16(20)17(22)19-13-5-7-14(21)8-6-13/h3-10,16,21H,1-2,11H2,(H,19,22)/t16-/m0/s1
YBFPUUYVGWPKNG-INIZCTEOSA-N
CSID:926527, http://www.chemspider.com/Chemical-Structure.926527.html (accessed 22:37, Jun 15, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.94 (Adapted Stein & Brown method) Melting Pt (deg C): 239.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-013 (Modified Grain method) Subcooled liquid VP: 9.44E-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): 275.9 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1096.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.942E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -13.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0900 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9891 (months ) Biowin4 (Primary Survey Model) : 3.5806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0263 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7351 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 (9.44E-011 mm Hg) Log Koa (Koawin est ): 15.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 238 Octanol/air (Koa) model: 565 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 = 39.3579 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.588E+004 Log Koc: 4.201 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 = 0.440 (BCF = 2.752) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 3.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.482E+012 hours (1.451E+011 days) Half-Life from Model Lake : 3.798E+013 hours (1.583E+012 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.43e-005 6.52 1000 Water 35 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.48e+003 hr
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