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N-(Phenylselanyl)cysteine
c1ccc(cc1)[Se]NC(CS)C(=O)O
InChI=1S/C9H11NO2SSe/c11-9(12)8(6-13)10-14-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)
ZNONWOMRYPNPGZ-UHFFFAOYSA-N
Date of deprecation: 13:48, Feb 22, 2019 Reason for deprecation: Deprecate record: Name-to-structure error
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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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.17 (Adapted Stein & Brown method) Melting Pt (deg C): 146.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-005 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): 1.391e+004 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1624e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -8.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8168 Biowin2 (Non-Linear Model) : 0.8218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9754 (weeks ) Biowin4 (Primary Survey Model) : 3.8397 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1114 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6240 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 9.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 0.000553 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.0424 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.5744 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 213.8 Log Koc: 2.330 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 = 0.500 (BCF = 3.162) log Kow used: 0.56 (estimated) Volatilization from Water: Henry LC: 3.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.47E+007 hours (1.029E+006 days) Half-Life from Model Lake : 2.694E+008 hours (1.123E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00097 2.04 1000 Water 37.2 360 1000 Soil 62.7 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 590 hr
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