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- Double-bond stereo
(2E,6E)-4,8-Dibromo-1,1-dichloro-3,7-dimethyl-2,6-octadiene
C/C(=C\CC(/C(=C/C(Cl)Cl)/C)Br)/CBr
InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3/b7-3+,8-5+
DFVMAXZBJUPYKZ-IUMFQGNOSA-N
CSID:10480739, http://www.chemspider.com/Chemical-Structure.10480739.html (accessed 03:56, Jul 4, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.12 (Adapted Stein & Brown method) Melting Pt (deg C): 50.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000241 (Modified Grain method) Subcooled liquid VP: 0.00041 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): 0.0391 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7368 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 : 1.68E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.960E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -1.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2587 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1042 (months ) Biowin4 (Primary Survey Model) : 3.1908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1672 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9390 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): 0.0547 Pa (0.00041 mm Hg) Log Koa (Koawin est ): 7.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E-005 Octanol/air (Koa) model: 3.41E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00198 Mackay model : 0.00437 Octanol/air (Koa) model: 0.000273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1489 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.654373 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.234 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.156E+004 Log Koc: 4.063 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 = 3.907 (BCF = 8068) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 0.00168 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.615 hours Half-Life from Model Lake : 188.7 hours (7.863 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.75 percent Total sludge adsorption: 90.23 percent Total to Air: 1.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00936 0.441 1000 Water 2.65 1.44e+003 1000 Soil 46.4 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 2.97e+003 hr
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