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Methyl [(4-nitrobenzyl)disulfanyl]acetate
COC(=O)CSSCc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C10H11NO4S2/c1-15-10(12)7-17-16-6-8-2-4-9(5-3-8)11(13)14/h2-5H,6-7H2,1H3
QXKKNZRCMRBLPV-UHFFFAOYSA-N
CSID:306786, http://www.chemspider.com/Chemical-Structure.306786.html (accessed 13:03, May 4, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.28 (Adapted Stein & Brown method) Melting Pt (deg C): 137.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-006 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 22.01 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.843E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -7.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4866 Biowin2 (Non-Linear Model) : 0.6678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5658 (weeks-months) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0822 Biowin6 (MITI Non-Linear Model): 0.0108 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): 0.00315 Pa (2.36E-005 mm Hg) Log Koa (Koawin est ): 10.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000953 Octanol/air (Koa) model: 0.00569 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0333 Mackay model : 0.0709 Octanol/air (Koa) model: 0.313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.3667 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1014 Log Koc: 3.006 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.563 (BCF = 36.59) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 9.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+006 hours (4.384E+004 days) Half-Life from Model Lake : 1.148E+007 hours (4.782E+005 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.00644 1.09 1000 Water 13.9 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.278 8.1e+003 0 Persistence Time: 1.62e+003 hr
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