- Double-bond stereo
- 2 of 2 defined stereocentres
(3E,5R,6R,7E)-8-Bromo-5,6-dichloro-2-(chloromethyl)-1,3,7-octatriene
C=C(CCl)/C=C/[C@H]([C@@H](/C=C/Br)Cl)Cl
InChI=1S/C9H10BrCl3/c1-7(6-11)2-3-8(12)9(13)4-5-10/h2-5,8-9H,1,6H2/b3-2+,5-4+/t8-,9-/m1/s1
VQSLPGQMLVUDDK-PTZKRIBWSA-N
CSID:4943090, http://www.chemspider.com/Chemical-Structure.4943090.html (accessed 23:58, Apr 18, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.84 (Adapted Stein & Brown method) Melting Pt (deg C): 21.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0011 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4165 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5934 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 : 2.91E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -0.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2223 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0358 (months ) Biowin4 (Primary Survey Model) : 3.1421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1084 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4043 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): 0.147 Pa (0.0011 mm Hg) Log Koa (Koawin est ): 6.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-005 Octanol/air (Koa) model: 3.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000738 Mackay model : 0.00163 Octanol/air (Koa) model: 2.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.0495 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 95.5513 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.343 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 4.818125 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.897749 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.708 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.616 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7476 Log Koc: 3.874 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 = 3.306 (BCF = 2025) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 0.00291 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.132 hours Half-Life from Model Lake : 169.6 hours (7.065 days) Removal In Wastewater Treatment: Total removal: 86.69 percent Total biodegradation: 0.59 percent Total sludge adsorption: 75.82 percent Total to Air: 10.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.074 1.85 1000 Water 4.67 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 21.9 1.3e+004 0 Persistence Time: 1.83e+003 hr
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