Try beta.chemspider
- 1 of 1 defined stereocentres
4'-{(2R)-2-Fluoro-1-[(isopropylsulfonyl)amino]-2-propanyl}-N-methyl-4-biphenylcarboxamide
F[C@@](c2ccc(c1ccc(C(=O)NC)cc1)cc2)(C)CNS(=O)(=O)C(C)C
InChI=1S/C20H25FN2O3S/c1-14(2)27(25,26)23-13-20(3,21)18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(24)22-4/h5-12,14,23H,13H2,1-4H3,(H,22,24)/t20-/m0/s1
MFJKNXILEXBWNQ-FQEVSTJZSA-N
CSID:8128056, http://www.chemspider.com/Chemical-Structure.8128056.html (accessed 23:08, Apr 25, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.24 (Adapted Stein & Brown method) Melting Pt (deg C): 240.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-012 (Modified Grain method) Subcooled liquid VP: 7.94E-010 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): 1.955 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.721E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -11.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5869 Biowin2 (Non-Linear Model) : 0.1685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0655 (months ) Biowin4 (Primary Survey Model) : 3.3335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1778 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2876 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): 1.06E-007 Pa (7.94E-010 mm Hg) Log Koa (Koawin est ): 14.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.3 Octanol/air (Koa) model: 237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4979 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.423 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.031E+004 Log Koc: 4.956 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 = 2.223 (BCF = 167) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.25E+009 hours (3.021E+008 days) Half-Life from Model Lake : 7.909E+010 hours (3.295E+009 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00135 6.84 1000 Water 8.78 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.61 1.3e+004 0 Persistence Time: 2.87e+003 hr
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