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- Double-bond stereo
(2E)-1-Bromo-3,7-dimethyl-2,6-octadiene
CC(=CCC/C(=C/CBr)/C)C
InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
JSCUZAYKVZXKQE-JXMROGBWSA-N
CSID:4517810, http://www.chemspider.com/Chemical-Structure.4517810.html (accessed 16:53, Aug 3, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.71 (Adapted Stein & Brown method) Melting Pt (deg C): -13.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.116 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.107 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6355 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 : 1.17E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.994E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: 0.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5980 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7482 (weeks-months) Biowin4 (Primary Survey Model) : 3.5698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3247 Biowin6 (MITI Non-Linear Model): 0.0524 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8874 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): 14.7 Pa (0.11 mm Hg) Log Koa (Koawin est ): 4.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-007 Octanol/air (Koa) model: 9.77E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.39E-006 Mackay model : 1.64E-005 Octanol/air (Koa) model: 7.82E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.9112 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 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): 1.19E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2340 Log Koc: 3.369 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 = 3.364 (BCF = 2314) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 0.117 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.511 hours Half-Life from Model Lake : 140 hours (5.835 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.48 percent Total biodegradation: 0.21 percent Total sludge adsorption: 56.00 percent Total to Air: 42.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0414 0.414 1000 Water 8.3 900 1000 Soil 57.4 1.8e+003 1000 Sediment 34.3 8.1e+003 0 Persistence Time: 909 hr
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