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- Double-bond stereo
[(1E)-1,2,3,4,4-Pentachloro-1,3-butadien-1-yl]cyclohexane
Cl\C(=C(\Cl)C(\Cl)=C(/Cl)Cl)C1CCCCC1
InChI=1S/C10H11Cl5/c11-7(6-4-2-1-3-5-6)8(12)9(13)10(14)15/h6H,1-5H2/b8-7+
KHZFZYATOHQFQN-BQYQJAHWSA-N
CSID:9154983, http://www.chemspider.com/Chemical-Structure.9154983.html (accessed 03:45, Apr 26, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.63 (Adapted Stein & Brown method) Melting Pt (deg C): 30.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00326 (Modified Grain method) Subcooled liquid VP: 0.00365 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): 0.01061 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: 0.243 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0437 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6516 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8996 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0890 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2022 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): 0.487 Pa (0.00365 mm Hg) Log Koa (Koawin est ): 6.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16E-006 Octanol/air (Koa) model: 1.54E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000223 Mackay model : 0.000493 Octanol/air (Koa) model: 0.000123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1432 E-12 cm3/molecule-sec Half-Life = 1.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.654 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000315 E-17 cm3/molecule-sec Half-Life = 3640.034 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.317E+004 Log Koc: 4.365 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 = 4.753 (BCF = 5.659e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 0.0428 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.816 hours Half-Life from Model Lake : 167.1 hours (6.962 days) Removal In Wastewater Treatment: Total removal: 94.28 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.83 percent Total to Air: 2.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0987 25.3 1000 Water 0.822 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 9.86e+003 hr
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