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- Double-bond stereo
(3Z)-3-(Bromomethylene)-7-methyl-1,6-octadiene
CC(=CCC/C(=C/Br)/C=C)C
InChI=1S/C10H15Br/c1-4-10(8-11)7-5-6-9(2)3/h4,6,8H,1,5,7H2,2-3H3/b10-8+
FNFMYXBWJOHPFE-CSKARUKUSA-N
CSID:10355754, http://www.chemspider.com/Chemical-Structure.10355754.html (accessed 11:32, May 17, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.33 (Adapted Stein & Brown method) Melting Pt (deg C): -15.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.502 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.925 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 : 1.04E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.356E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: 0.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5990 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7527 (weeks ) Biowin4 (Primary Survey Model) : 3.5727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2995 Biowin6 (MITI Non-Linear Model): 0.0391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7204 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): 15.7 Pa (0.118 mm Hg) Log Koa (Koawin est ): 4.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-007 Octanol/air (Koa) model: 7.96E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-006 Mackay model : 1.53E-005 Octanol/air (Koa) model: 6.37E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.3896 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.016 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.737099 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.731 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2452 Log Koc: 3.389 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 = 3.254 (BCF = 1796) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 0.104 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505 hours Half-Life from Model Lake : 139.4 hours (5.808 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.37 percent Total biodegradation: 0.20 percent Total sludge adsorption: 53.34 percent Total to Air: 44.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0917 0.48 1000 Water 14.5 360 1000 Soil 63.2 720 1000 Sediment 22.3 3.24e+003 0 Persistence Time: 414 hr
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