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4-Bromo-2-fluoro-1-isocyanatobenzene
c1cc(c(cc1Br)F)N=C=O
InChI=1S/C7H3BrFNO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
LXTYHGYKFYTBGJ-UHFFFAOYSA-N
CSID:2015164, http://www.chemspider.com/Chemical-Structure.2015164.html (accessed 04:56, May 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.65 (Adapted Stein & Brown method) Melting Pt (deg C): 19.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.246 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.84 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 341.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.706E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -2.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2756 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1789 (months ) Biowin4 (Primary Survey Model) : 3.3960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2783 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 30.1 Pa (0.226 mm Hg) Log Koa (Koawin est ): 6.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-008 Octanol/air (Koa) model: 2.66E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.6E-006 Mackay model : 7.96E-006 Octanol/air (Koa) model: 2.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6866 E-12 cm3/molecule-sec Half-Life = 6.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 76.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.78E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2557 Log Koc: 3.408 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 = 2.136 (BCF = 136.8) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 0.000108 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.467 hours Half-Life from Model Lake : 226.5 hours (9.438 days) Removal In Wastewater Treatment: Total removal: 21.73 percent Total biodegradation: 0.21 percent Total sludge adsorption: 17.19 percent Total to Air: 4.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.06 152 1000 Water 10.3 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 1.39 1.3e+004 0 Persistence Time: 1.51e+003 hr
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