- 1 of 1 defined stereocentres
[(1S)-1-{[(4'-Methoxy-4-biphenylyl)sulfonyl]amino}-2-methylpropyl]phosphonic acid
CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1
BZVYQWLRCHLAGK-KRWDZBQOSA-N
CSID:5022660, http://www.chemspider.com/Chemical-Structure.5022660.html (accessed 05:39, Mar 29, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 23.67 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.11 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-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -16.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6893 Biowin2 (Non-Linear Model) : 0.3978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2584 (weeks-months) Biowin4 (Primary Survey Model) : 3.3486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3152 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3198 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 18.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 1.11E+006 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 = 42.1087 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.048 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 302.6 Log Koc: 2.481 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 = 1.208 (BCF = 16.13) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 1.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.178E+014 hours (2.991E+013 days) Half-Life from Model Lake : 7.831E+015 hours (3.263E+014 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 4.55e-008 6.1 1000 Water 16.2 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.64e+003 hr
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