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1,3-Difluoro-2-methyl-4-nitrobenzene
Cc1c(ccc(c1F)[N+](=O)[O-])F
InChI=1S/C7H5F2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
AVWNNVJXXMKAPB-UHFFFAOYSA-N
CSID:13910626, http://www.chemspider.com/Chemical-Structure.13910626.html (accessed 01:12, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.15 (Adapted Stein & Brown method) Melting Pt (deg C): 35.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.112 (Modified Grain method) Subcooled liquid VP: 0.141 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): 106.7 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 268.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-005 atm-m3/mole Group Method: 3.79E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.391E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -2.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2052 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7583 (months ) Biowin4 (Primary Survey Model) : 3.4480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1022 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0594 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): 18.8 Pa (0.141 mm Hg) Log Koa (Koawin est ): 5.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-007 Octanol/air (Koa) model: 1.08E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-006 Mackay model : 1.28E-005 Octanol/air (Koa) model: 8.63E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6047 E-12 cm3/molecule-sec Half-Life = 17.687 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 862.4 Log Koc: 2.936 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 = 1.424 (BCF = 26.56) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 0.000379 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.375 hours Half-Life from Model Lake : 147.1 hours (6.131 days) Removal In Wastewater Treatment: Total removal: 18.03 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.63 percent Total to Air: 14.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.29 425 1000 Water 15.6 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 0.226 1.3e+004 0 Persistence Time: 791 hr
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