- 1 of 1 defined stereocentres
Nalpha-(4-Biphenylylsulfonyl)-N-hydroxy-D-phenylalaninamide
C1=CC=C(C=C1)C[C@H](C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI=1S/C21H20N2O4S/c24-21(22-25)20(15-16-7-3-1-4-8-16)23-28(26,27)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,23,25H,15H2,(H,22,24)/t20-/m1/s1
UPCAIRKRFXQRRM-HXUWFJFHSA-N
CSID:7997844, http://www.chemspider.com/Chemical-Structure.7997844.html (accessed 13:48, Apr 19, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.82 (Adapted Stein & Brown method) Melting Pt (deg C): 282.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-018 (Modified Grain method) Subcooled liquid VP: 4.15E-015 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): 19.13 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -14.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8696 Biowin2 (Non-Linear Model) : 0.8255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2922 (weeks-months) Biowin4 (Primary Survey Model) : 3.2170 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4587 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3512 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): 5.53E-013 Pa (4.15E-015 mm Hg) Log Koa (Koawin est ): 17.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+006 Octanol/air (Koa) model: 5.28E+004 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 = 34.7430 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.694 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 : 9.164E+005 Log Koc: 5.962 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 = 1.307 (BCF = 20.29) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 4.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.518E+013 hours (1.049E+012 days) Half-Life from Model Lake : 2.747E+014 hours (1.144E+013 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 0.0936 7.39 1000 Water 17 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.171 8.1e+003 0 Persistence Time: 1.4e+003 hr
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