Try beta.chemspider
1-(2,2-Dibromovinyl)-4-methoxybenzene
COC1=CC=C(C=C1)C=C(Br)Br
InChI=1S/C9H8Br2O/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-6H,1H3
WPCVWFREMZVRMJ-UHFFFAOYSA-N
CSID:9034568, http://www.chemspider.com/Chemical-Structure.9034568.html (accessed 20:43, Jul 6, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.62 (Adapted Stein & Brown method) Melting Pt (deg C): 71.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00055 (Modified Grain method) Subcooled liquid VP: 0.00153 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): 10.91 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.753 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 : 6.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.937E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -3.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6481 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5537 (weeks-months) Biowin4 (Primary Survey Model) : 3.5744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2717 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1974 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): 0.204 Pa (0.00153 mm Hg) Log Koa (Koawin est ): 7.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-005 Octanol/air (Koa) model: 3.94E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000531 Mackay model : 0.00118 Octanol/air (Koa) model: 0.000315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9212 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.768 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.041160 E-17 cm3/molecule-sec Half-Life = 27.843 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1051 Log Koc: 3.022 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 = 2.093 (BCF = 124) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 6.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 155.9 hours (6.495 days) Half-Life from Model Lake : 1844 hours (76.83 days) Removal In Wastewater Treatment: Total removal: 16.62 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.11 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.387 9.4 1000 Water 17.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.72 8.1e+003 0 Persistence Time: 1.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight