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O-Ethyl S-[2-methyl-4-oxo-5-(1,5,5-trimethyl-2-cyclohexen-1-yl)-2-pentanyl] carbonodithioate
S=C(OCC)SC(C)(C)CC(=O)CC1(\C=C/CC(C)(C)C1)C
InChI=1S/C18H30O2S2/c1-7-20-15(21)22-17(4,5)11-14(19)12-18(6)10-8-9-16(2,3)13-18/h8,10H,7,9,11-13H2,1-6H3
FZCURUOJPWQSKS-UHFFFAOYSA-N
CSID:9557210, http://www.chemspider.com/Chemical-Structure.9557210.html (accessed 22:28, Apr 25, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.95 (Adapted Stein & Brown method) Melting Pt (deg C): 146.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-007 (Modified Grain method) Subcooled liquid VP: 9.32E-006 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): 0.2614 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.346E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -5.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0395 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7833 (months ) Biowin4 (Primary Survey Model) : 2.8710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2162 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3450 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): 0.00124 Pa (9.32E-006 mm Hg) Log Koa (Koawin est ): 10.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00241 Octanol/air (Koa) model: 0.0149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0802 Mackay model : 0.162 Octanol/air (Koa) model: 0.543 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3949 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 205.2 Log Koc: 2.312 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 = 3.285 (BCF = 1927) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 6.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.771E+004 hours (737.8 days) Half-Life from Model Lake : 1.933E+005 hours (8056 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0479 3.21 1000 Water 7.19 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 32.3 1.3e+004 0 Persistence Time: 2.6e+003 hr
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