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5-Bromo-1,3-difluoro-2-isocyanatobenzene
c1c(cc(c(c1F)N=C=O)F)Br
InChI=1S/C7H2BrF2NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
LSGXEWZVHIBWPQ-UHFFFAOYSA-N
CSID:3780905, http://www.chemspider.com/Chemical-Structure.3780905.html (accessed 03:20, Jul 2, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.12 (Adapted Stein & Brown method) Melting Pt (deg C): 25.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.282 (Modified Grain method) Subcooled liquid VP: 0.283 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): 13.96 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 320.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.220E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -2.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0942 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7322 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2340 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 37.7 Pa (0.283 mm Hg) Log Koa (Koawin est ): 6.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-008 Octanol/air (Koa) model: 3.61E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.87E-006 Mackay model : 6.36E-006 Octanol/air (Koa) model: 2.89E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1127 E-12 cm3/molecule-sec Half-Life = 5.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 60.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.62E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4228 Log Koc: 3.626 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 = 2.291 (BCF = 195.2) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 0.000126 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.669 hours Half-Life from Model Lake : 222.8 hours (9.285 days) Removal In Wastewater Treatment: Total removal: 28.80 percent Total biodegradation: 0.27 percent Total sludge adsorption: 24.03 percent Total to Air: 4.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.807 122 1000 Water 4.49 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 1.4 3.89e+004 0 Persistence Time: 3.93e+003 hr
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