- Double-bond stereo
- 2 of 3 defined stereocentres
(1E,3R,4S,5E)-1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1,5-octadiene
C[C@@](/C=C/Br)([C@H](/C=C/C(C)(CBr)Cl)Br)Cl
InChI=1S/C10H13Br3Cl2/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9?,10+/m0/s1
GLSFBAAWNMTDGV-ZPRXWFESSA-N
CSID:10260593, http://www.chemspider.com/Chemical-Structure.10260593.html (accessed 06:31, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.06 (Adapted Stein & Brown method) Melting Pt (deg C): 107.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000173 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): 0.01091 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27767 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 : 2.03E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -2.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1929 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5346 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8054 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1563 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6225 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): 0.0231 Pa (0.000173 mm Hg) Log Koa (Koawin est ): 8.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00013 Octanol/air (Koa) model: 3.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00468 Mackay model : 0.0103 Octanol/air (Koa) model: 0.00271 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.0854 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 62.3631 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.330 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.581000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.162000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.972 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 23.670 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.63E+004 Log Koc: 4.212 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 = 3.965 (BCF = 9232) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.226 hours Half-Life from Model Lake : 266.4 hours (11.1 days) Removal In Wastewater Treatment: Total removal: 92.42 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.49 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0291 4.24 1000 Water 1.35 4.32e+003 1000 Soil 52 8.64e+003 1000 Sediment 46.6 3.89e+004 0 Persistence Time: 7.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight