Try beta.chemspider
1,4-Dibromo-2,5-diethylbenzene
CCc1cc(c(cc1Br)CC)Br
InChI=1S/C10H12Br2/c1-3-7-5-10(12)8(4-2)6-9(7)11/h5-6H,3-4H2,1-2H3
DNHRBCFMFYOUKM-UHFFFAOYSA-N
CSID:15522739, http://www.chemspider.com/Chemical-Structure.15522739.html (accessed 03:43, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.66 (Adapted Stein & Brown method) Melting Pt (deg C): 73.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00146 (Modified Grain method) Subcooled liquid VP: 0.00417 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): 0.138 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-003 atm-m3/mole Group Method: 2.56E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.065E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -1.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4972 Biowin2 (Non-Linear Model) : 0.0342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1322 (months ) Biowin4 (Primary Survey Model) : 2.9824 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0828 Biowin6 (MITI Non-Linear Model): 0.0536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2425 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): 0.556 Pa (0.00417 mm Hg) Log Koa (Koawin est ): 6.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4E-006 Octanol/air (Koa) model: 2.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000195 Mackay model : 0.000431 Octanol/air (Koa) model: 0.000185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2676 E-12 cm3/molecule-sec Half-Life = 3.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4429 Log Koc: 3.646 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 = 3.804 (BCF = 6373) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.135 hours Half-Life from Model Lake : 166.6 hours (6.94 days) Removal In Wastewater Treatment: Total removal: 91.92 percent Total biodegradation: 0.73 percent Total sludge adsorption: 88.60 percent Total to Air: 2.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.886 78.6 1000 Water 2.91 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight