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- Double-bond stereo
Methyl N,N-bis[(2E)-3,7-dimethyl-2,6-octadien-1-yl]cysteinate
CC(=CCC/C(=C/CN(C(C(=O)OC)CS)C/C=C(/CCC=C(C)C)\C)/C)C
InChI=1S/C24H41NO2S/c1-19(2)10-8-12-21(5)14-16-25(23(18-28)24(26)27-7)17-15-22(6)13-9-11-20(3)4/h10-11,14-15,23,28H,8-9,12-13,16-18H2,1-7H3/b21-14+,22-15+
UOIYKPHGMVVZAA-NNFYUIBOSA-N
CSID:20143973, http://www.chemspider.com/Chemical-Structure.20143973.html (accessed 19:33, May 14, 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) = 8.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.14 (Adapted Stein & Brown method) Melting Pt (deg C): 118.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-008 (Modified Grain method) Subcooled liquid VP: 4.11E-007 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): 0.003095 log Kow used: 8.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.510E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.15 (KowWin est) Log Kaw used: -3.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5224 Biowin2 (Non-Linear Model) : 0.2843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1837 (months ) Biowin4 (Primary Survey Model) : 3.2005 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0811 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9019 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): 5.48E-005 Pa (4.11E-007 mm Hg) Log Koa (Koawin est ): 11.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0547 Octanol/air (Koa) model: 0.0543 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.664 Mackay model : 0.814 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 484.9415 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.880 Min Ozone Reaction: OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.594 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.185E+005 Log Koc: 5.963 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.241 (BCF = 1743) log Kow used: 8.15 (estimated) Volatilization from Water: Henry LC: 1.56E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 77.84 hours (3.243 days) Half-Life from Model Lake : 1018 hours (42.43 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00126 0.123 1000 Water 1.41 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.67e+003 hr
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