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- Double-bond stereo
[(2Z)-3-Bromo-2-propen-1-ylidene]cyclohexane
Br\C=C/C=C1\CCCCC1
InChI=1S/C9H13Br/c10-8-4-7-9-5-2-1-3-6-9/h4,7-8H,1-3,5-6H2/b8-4-
DZXBBTPRBXAINW-YWEYNIOJSA-N
CSID:8902071, http://www.chemspider.com/Chemical-Structure.8902071.html (accessed 01:10, Jul 7, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.68 (Adapted Stein & Brown method) Melting Pt (deg C): 8.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.972 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.81 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 : 3.93E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.642E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: 0.206 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6056 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7837 (weeks ) Biowin4 (Primary Survey Model) : 3.5930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3278 Biowin6 (MITI Non-Linear Model): 0.0712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3745 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): 13.3 Pa (0.1 mm Hg) Log Koa (Koawin est ): 4.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 6.22E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.13E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 4.98E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9368 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.295 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.791150 E-17 cm3/molecule-sec Half-Life = 0.239 Days (at 7E11 mol/cm3) Half-Life = 5.741 Hrs Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1761 Log Koc: 3.246 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 = 2.851 (BCF = 710.2) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 0.0393 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468 hours Half-Life from Model Lake : 134.9 hours (5.622 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.77 percent Total biodegradation: 0.16 percent Total sludge adsorption: 39.68 percent Total to Air: 55.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.608 2.55 1000 Water 18.1 360 1000 Soil 72.5 720 1000 Sediment 8.83 3.24e+003 0 Persistence Time: 338 hr
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