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4-Chloro-3,5-dinitrobenzoic acid
c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O
InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
PCTFIHOVQYYAMH-UHFFFAOYSA-N
CSID:8074, http://www.chemspider.com/Chemical-Structure.8074.html (accessed 00:45, Apr 30, 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) = 2.15 Log Kow (Exper. database match) = 2.50 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.99 (Adapted Stein & Brown method) Melting Pt (deg C): 165.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.077 (Modified Grain method) BP (exp database): 161.5 deg C Subcooled liquid VP: 2.13 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): 73.78 log Kow used: 2.50 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-012 atm-m3/mole Group Method: 2.68E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.386E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (exp database) Log Kaw used: -10.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0145 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1964 (months ) Biowin4 (Primary Survey Model) : 3.1177 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0030 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0804 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): 284 Pa (2.13 mm Hg) Log Koa (Koawin est ): 12.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-008 Octanol/air (Koa) model: 1.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.82E-007 Mackay model : 8.45E-007 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5212 E-12 cm3/molecule-sec Half-Life = 20.522 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.13E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.53 Log Koc: 1.512 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 = 0.500 (BCF = 3.162) log Kow used: 2.50 (expkow database) Volatilization from Water: Henry LC: 2.68E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.43E+008 hours (1.429E+007 days) Half-Life from Model Lake : 3.742E+009 hours (1.559E+008 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.54e-005 492 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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