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3-(Bromomethyl)-5-(trifluoromethyl)benzonitrile
BrCc1cc(C#N)cc(c1)C(F)(F)F
InChI=1S/C9H5BrF3N/c10-4-6-1-7(5-14)3-8(2-6)9(11,12)13/h1-3H,4H2
XPUXNYPZDDSUDQ-UHFFFAOYSA-N
CSID:9776126, http://www.chemspider.com/Chemical-Structure.9776126.html (accessed 02:04, Jul 8, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.18 (Adapted Stein & Brown method) Melting Pt (deg C): 63.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0033 (Modified Grain method) Subcooled liquid VP: 0.0076 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): 13.56 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.455E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -2.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3623 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0493 (months ) Biowin4 (Primary Survey Model) : 3.1626 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1161 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9015 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): 1.01 Pa (0.0076 mm Hg) Log Koa (Koawin est ): 6.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96E-006 Octanol/air (Koa) model: 2.56E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000107 Mackay model : 0.000237 Octanol/air (Koa) model: 2.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3014 E-12 cm3/molecule-sec Half-Life = 35.493 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2192 Log Koc: 3.341 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 = 1.913 (BCF = 81.89) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.75E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.2 hours Half-Life from Model Lake : 334.8 hours (13.95 days) Removal In Wastewater Treatment: Total removal: 13.29 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.44 percent Total to Air: 2.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.55 852 1000 Water 12.2 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.796 1.3e+004 0 Persistence Time: 1.51e+003 hr
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