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4-[(2-Chloro-4-nitrophenoxy)methyl]benzoic acid
c1cc(ccc1COc2ccc(cc2Cl)[N+](=O)[O-])C(=O)O
InChI=1S/C14H10ClNO5/c15-12-7-11(16(19)20)5-6-13(12)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
SCOUSMNITNGHLJ-UHFFFAOYSA-N
CSID:255375, http://www.chemspider.com/Chemical-Structure.255375.html (accessed 23:36, Jul 6, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.12 (Adapted Stein & Brown method) Melting Pt (deg C): 189.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-009 (Modified Grain method) Subcooled liquid VP: 4.61E-007 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): 1.352 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-012 atm-m3/mole Group Method: 3.38E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.593E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -10.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4224 Biowin2 (Non-Linear Model) : 0.2290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1728 (months ) Biowin4 (Primary Survey Model) : 3.2150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0120 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): 6.15E-005 Pa (4.61E-007 mm Hg) Log Koa (Koawin est ): 14.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0488 Octanol/air (Koa) model: 53.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.638 Mackay model : 0.796 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7961 E-12 cm3/molecule-sec Half-Life = 1.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 791.1 Log Koc: 2.898 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: 4.13 (estimated) Volatilization from Water: Henry LC: 3.38E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.038E+008 hours (1.266E+007 days) Half-Life from Model Lake : 3.315E+009 hours (1.381E+008 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 5.36e-005 29.2 1000 Water 8.32 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.96e+003 hr
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