Try beta.chemspider
1,5-Dichloro-2-fluoro-4-nitrobenzene
c1c(c(cc(c1F)Cl)Cl)[N+](=O)[O-]
InChI=1S/C6H2Cl2FNO2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H
CIZHSFBFELYEGN-UHFFFAOYSA-N
CSID:2018485, http://www.chemspider.com/Chemical-Structure.2018485.html (accessed 18:48, Jul 27, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.32 (Adapted Stein & Brown method) Melting Pt (deg C): 67.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00595 (Modified Grain method) Subcooled liquid VP: 0.0148 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): 24.05 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-005 atm-m3/mole Group Method: 9.09E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.836E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -3.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8323 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7454 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0540 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3734 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): 1.97 Pa (0.0148 mm Hg) Log Koa (Koawin est ): 6.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E-006 Octanol/air (Koa) model: 8.81E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.49E-005 Mackay model : 0.000122 Octanol/air (Koa) model: 7.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0407 E-12 cm3/molecule-sec Half-Life = 262.773 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.83E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.8 Log Koc: 2.927 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 = 1.841 (BCF = 69.35) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 9.09E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 10.81 hours Half-Life from Model Lake : 239.5 hours (9.978 days) Removal In Wastewater Treatment: Total removal: 13.14 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.86 percent Total to Air: 4.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.59 6.31e+003 1000 Water 6.57 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 0.41 3.89e+004 0 Persistence Time: 3.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight