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1,2-Difluoro-4-isocyanatobenzene
c1cc(c(cc1N=C=O)F)F
InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
YBWJVFMNWMLZEN-UHFFFAOYSA-N
CSID:2016452, http://www.chemspider.com/Chemical-Structure.2016452.html (accessed 14:54, Apr 26, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 147.65 (Adapted Stein & Brown method) Melting Pt (deg C): -27.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 199.9 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1253.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.563E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -1.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9463 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0425 (months ) Biowin4 (Primary Survey Model) : 3.6509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3101 Biowin6 (MITI Non-Linear Model): 0.0001 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): 545 Pa (4.09 mm Hg) Log Koa (Koawin est ): 4.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E-009 Octanol/air (Koa) model: 1.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.99E-007 Mackay model : 4.4E-007 Octanol/air (Koa) model: 1.48E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9044 E-12 cm3/molecule-sec Half-Life = 11.827 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.19E-007 (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 = 1.605 (BCF = 40.29) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 0.000317 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.571 hours Half-Life from Model Lake : 143.4 hours (5.974 days) Removal In Wastewater Treatment: Total removal: 17.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 5.09 percent Total to Air: 12.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.86 284 1000 Water 12.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.305 1.3e+004 0 Persistence Time: 1.01e+003 hr
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