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- Double-bond stereo
S-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl] ethanethioate
CC(=CCC/C(=C/CSC(=O)C)/C)C
InChI=1S/C12H20OS/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
HRPHTQJOZFASCE-DHZHZOJOSA-N
CSID:4942511, http://www.chemspider.com/Chemical-Structure.4942511.html (accessed 02:27, Apr 27, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.99 (Adapted Stein & Brown method) Melting Pt (deg C): 27.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00301 (Modified Grain method) Subcooled liquid VP: 0.00314 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): 7.635 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -1.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6465 Biowin2 (Non-Linear Model) : 0.4983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7299 (weeks-months) Biowin4 (Primary Survey Model) : 3.5414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2427 Biowin6 (MITI Non-Linear Model): 0.1014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4487 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): 0.419 Pa (0.00314 mm Hg) Log Koa (Koawin est ): 5.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E-006 Octanol/air (Koa) model: 1.49E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000259 Mackay model : 0.000573 Octanol/air (Koa) model: 1.19E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.4370 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 776.5 Log Koc: 2.890 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 = 2.631 (BCF = 427.5) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 0.000861 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.478 hours Half-Life from Model Lake : 149.2 hours (6.218 days) Removal In Wastewater Treatment: Total removal: 57.49 percent Total biodegradation: 0.38 percent Total sludge adsorption: 42.56 percent Total to Air: 14.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0202 0.261 1000 Water 9.29 900 1000 Soil 86 1.8e+003 1000 Sediment 4.72 8.1e+003 0 Persistence Time: 962 hr
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