Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1Z,3E,5S,6R,7E)-8-Bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methyl-1,3,7-octatriene
C[C@@](/C=C/Br)([C@H](/C=C/C(=C/Cl)/C(Cl)Cl)Cl)Cl
InChI=1S/C10H10BrCl5/c1-10(16,4-5-11)8(13)3-2-7(6-12)9(14)15/h2-6,8-9H,1H3/b3-2+,5-4+,7-6-/t8-,10+/m0/s1
WSTOEGOKMOGOKF-XEQCIDBGSA-N
CSID:10355748, http://www.chemspider.com/Chemical-Structure.10355748.html (accessed 23:11, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.04 (Adapted Stein & Brown method) Melting Pt (deg C): 85.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-005 (Modified Grain method) Subcooled liquid VP: 0.000147 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): 0.01879 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34586 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 : 9.78E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.042E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -1.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2239 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2941 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6678 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3404 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0088 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): 0.0196 Pa (0.000147 mm Hg) Log Koa (Koawin est ): 7.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000153 Octanol/air (Koa) model: 9.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0055 Mackay model : 0.0121 Octanol/air (Koa) model: 0.00076 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3442 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.8460 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.483 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 4.906068 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.918318 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.606 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.592 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.387E+004 Log Koc: 4.530 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 = 4.070 (BCF = 1.175e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 0.000978 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.187 hours Half-Life from Model Lake : 199.8 hours (8.325 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.63 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0234 3.16 1000 Water 1.15 4.32e+003 1000 Soil 52.3 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 7.91e+003 hr
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