Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (2S,3S,4E)-5-cyclohexyl-2-hydroxy-3-(trifluoromethyl)-4-pentenoate
O=C(OC)[C@@H](O)[C@H](/C=C/C1CCCCC1)C(F)(F)F
InChI=1S/C13H19F3O3/c1-19-12(18)11(17)10(13(14,15)16)8-7-9-5-3-2-4-6-9/h7-11,17H,2-6H2,1H3/b8-7+/t10-,11-/m0/s1
USOSRXIQLKZRIR-IJUHFESZSA-N
CSID:8668396, http://www.chemspider.com/Chemical-Structure.8668396.html (accessed 23:15, Jul 5, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.39 (Adapted Stein & Brown method) Melting Pt (deg C): 52.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-005 (Modified Grain method) Subcooled liquid VP: 0.000132 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): 36.67 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.422E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -1.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4266 Biowin2 (Non-Linear Model) : 0.1910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3670 (weeks-months) Biowin4 (Primary Survey Model) : 3.5274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4578 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0218 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): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 4.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 2.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 1.66E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5163 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.1163 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 320.2 Log Koc: 2.505 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.139 (BCF = 137.7) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 0.00142 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.399 hours Half-Life from Model Lake : 166.5 hours (6.94 days) Removal In Wastewater Treatment: Total removal: 46.14 percent Total biodegradation: 0.16 percent Total sludge adsorption: 15.11 percent Total to Air: 30.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.151 1.35 1000 Water 11.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.31 8.1e+003 0 Persistence Time: 750 hr
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