Try beta.chemspider
4-Chloro-2-nitrophenol
c1cc(c(cc1Cl)[N+](=O)[O-])O
InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
NWSIFTLPLKCTSX-UHFFFAOYSA-N
CSID:6714, http://www.chemspider.com/Chemical-Structure.6714.html (accessed 17:32, Apr 23, 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) = 2.55 Log Kow (Exper. database match) = 2.46 Exper. Ref: Schwarzenbach,RP et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.53 (Adapted Stein & Brown method) Melting Pt (deg C): 92.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000328 (Modified Grain method) MP (exp database): 88.5 deg C Subcooled liquid VP: 0.00134 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): 468.9 log Kow used: 2.46 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 141 mg/L (20 deg C) Exper. Ref: SCHWARZENBACH,RP ET AL (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.18 mg/L Wat Sol (Exper. database match) = 141.00 Exper. Ref: SCHWARZENBACH,RP ET AL (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-006 atm-m3/mole Group Method: 4.66E-009 atm-m3/mole Exper Database: 1.26E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.597E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (exp database) Log Kaw used: -3.288 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2933 Biowin2 (Non-Linear Model) : 0.0443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4958 (weeks-months) Biowin4 (Primary Survey Model) : 3.3633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1033 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0142 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): 0.179 Pa (0.00134 mm Hg) Log Koa (Koawin est ): 5.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-005 Octanol/air (Koa) model: 1.37E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000606 Mackay model : 0.00134 Octanol/air (Koa) model: 1.1E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3561 E-12 cm3/molecule-sec Half-Life = 7.887 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 94.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 511 Log Koc: 2.708 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 = 1.194 (BCF = 15.64) log Kow used: 2.46 (expkow database) Volatilization from Water: Henry LC: 1.26E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 62.56 hours (2.607 days) Half-Life from Model Lake : 792.9 hours (33.04 days) Removal In Wastewater Treatment: Total removal: 3.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.87 percent Total to Air: 0.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.87 189 1000 Water 22.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 923 hr
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