Try beta.chemspider
(3,5-Dibromophenyl)acetonitrile
c1c(cc(cc1Br)Br)CC#N
InChI=1S/C8H5Br2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
RDFAWEAQRRJHDC-UHFFFAOYSA-N
CSID:10256222, http://www.chemspider.com/Chemical-Structure.10256222.html (accessed 12:59, Apr 25, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.11 (Adapted Stein & Brown method) Melting Pt (deg C): 94.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000185 (Modified Grain method) Subcooled liquid VP: 0.000872 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): 13.01 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 157.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.144E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -4.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7030 Biowin2 (Non-Linear Model) : 0.5969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2372 (months ) Biowin4 (Primary Survey Model) : 3.0788 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2684 Biowin6 (MITI Non-Linear Model): 0.1259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5425 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): 0.116 Pa (0.000872 mm Hg) Log Koa (Koawin est ): 8.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E-005 Octanol/air (Koa) model: 3.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000931 Mackay model : 0.00206 Octanol/air (Koa) model: 0.00267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9267 E-12 cm3/molecule-sec Half-Life = 11.542 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.8 Log Koc: 2.677 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 = 1.874 (BCF = 74.74) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.92E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2478 hours (103.3 days) Half-Life from Model Lake : 2.717E+004 hours (1132 days) Removal In Wastewater Treatment: Total removal: 9.89 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.71 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.852 277 1000 Water 12.5 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.717 1.3e+004 0 Persistence Time: 2.01e+003 hr
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