Try beta.chemspider
- Double-bond stereo
(3Z,5Z,7E)-1,1,1-Trichloro-4-hydroxy-3,5,7-undecatrien-2-one
ClC(Cl)(Cl)C(=O)\C=C(/O)\C=C/C=C/CCC
InChI=1S/C11H13Cl3O2/c1-2-3-4-5-6-7-9(15)8-10(16)11(12,13)14/h4-8,15H,2-3H2,1H3/b5-4+,7-6-,9-8-
LHYGLTHVDSAHBL-OJALGESOSA-N
CSID:8215056, http://www.chemspider.com/Chemical-Structure.8215056.html (accessed 00:51, Aug 3, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.89 (Adapted Stein & Brown method) Melting Pt (deg C): 104.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-007 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 8.562 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0705 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.593E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -7.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3684 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2767 (weeks-months) Biowin4 (Primary Survey Model) : 3.3596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3484 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5142 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): 0.000472 Pa (3.54E-006 mm Hg) Log Koa (Koawin est ): 11.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00636 Octanol/air (Koa) model: 0.0265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.187 Mackay model : 0.337 Octanol/air (Koa) model: 0.68 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.8949 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 202.3549 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.655 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.378750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec [Trans-] Half-Life = 19.948 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.123 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.98 Log Koc: 1.778 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 = 2.232 (BCF = 170.5) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.753E+005 hours (2.814E+004 days) Half-Life from Model Lake : 7.367E+006 hours (3.07E+005 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.0106 1.23 1000 Water 12.4 900 1000 Soil 85.7 1.8e+003 1000 Sediment 1.88 8.1e+003 0 Persistence Time: 1.63e+003 hr
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