Try beta.chemspider
4-Chloro-1,2-dinitrobenzene
c1cc(c(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C6H3ClN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
QVQSOXMXXFZAKU-UHFFFAOYSA-N
CSID:30597, http://www.chemspider.com/Chemical-Structure.30597.html (accessed 11:18, 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) = 2.27 Log Kow (Exper. database match) = 2.18 Exper. Ref: Nakagawa,Y et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.80 (Adapted Stein & Brown method) Melting Pt (deg C): 93.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000205 (Modified Grain method) Subcooled liquid VP: 0.000935 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): 237.8 log Kow used: 2.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-008 atm-m3/mole Group Method: 3.15E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.298E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (exp database) Log Kaw used: -5.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1414 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2058 (months ) Biowin4 (Primary Survey Model) : 3.1734 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2348 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2806 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): 0.125 Pa (0.000935 mm Hg) Log Koa (Koawin est ): 7.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E-005 Octanol/air (Koa) model: 1.46E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000868 Mackay model : 0.00192 Octanol/air (Koa) model: 0.00117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0150 E-12 cm3/molecule-sec Half-Life = 714.070 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 363.8 Log Koc: 2.561 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 = 0.979 (BCF = 9.519) log Kow used: 2.18 (expkow database) Volatilization from Water: Henry LC: 3.15E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2647 hours (110.3 days) Half-Life from Model Lake : 2.899E+004 hours (1208 days) Removal In Wastewater Treatment: Total removal: 2.47 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 1.71e+004 1000 Water 22.6 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 1.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight