Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1Z,3E,5S,6R,7E)-1,8-Dibromo-5,6-dichloro-2,6-dimethyl-1,3,7-octatriene
C/C(=C/Br)/C=C/[C@@H]([C@@](C)(/C=C/Br)Cl)Cl
InChI=1S/C10H12Br2Cl2/c1-8(7-12)3-4-9(13)10(2,14)5-6-11/h3-7,9H,1-2H3/b4-3+,6-5+,8-7-/t9-,10+/m0/s1
UWZOIUBBJJHQJC-AWLQFBOWSA-N
CSID:10260540, http://www.chemspider.com/Chemical-Structure.10260540.html (accessed 15:05, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.47 (Adapted Stein & Brown method) Melting Pt (deg C): 71.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000193 (Modified Grain method) Subcooled liquid VP: 0.000527 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): 0.0757 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8793 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 : 2.18E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.217E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -1.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0757 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8966 (months ) Biowin4 (Primary Survey Model) : 3.0402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1232 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4981 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): 0.0703 Pa (0.000527 mm Hg) Log Koa (Koawin est ): 6.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.27E-005 Octanol/air (Koa) model: 1.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00154 Mackay model : 0.0034 Octanol/air (Koa) model: 0.000101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.2172 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.1932 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.412 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.326 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 4.803400 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.815650 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.726 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.711 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.111E+004 Log Koc: 4.046 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 = 3.659 (BCF = 4562) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 0.00218 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.456 hours Half-Life from Model Lake : 186.5 hours (7.772 days) Removal In Wastewater Treatment: Total removal: 90.77 percent Total biodegradation: 0.71 percent Total sludge adsorption: 86.70 percent Total to Air: 3.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0723 2.62 1000 Water 3.42 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 39.4 1.3e+004 0 Persistence Time: 2.41e+003 hr
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