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- Charge
3-Methyl-4-nitrophenolate
Cc1cc(ccc1[N+](=O)[O-])[O-]
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3/p-1
PIIZYNQECPTVEO-UHFFFAOYSA-M
CSID:3614947, http://www.chemspider.com/Chemical-Structure.3614947.html (accessed 15:00, 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) = 2.46 Log Kow (Exper. database match) = 2.48 Exper. Ref: Schwarzenbach,RP et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.92 (Adapted Stein & Brown method) Melting Pt (deg C): 83.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000222 (Modified Grain method) MP (exp database): 127-129 deg C Subcooled liquid VP: 0.00231 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): 2130 log Kow used: 2.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1190 mg/L (20 deg C) Exper. Ref: SCHWARZENBACH,RP ET AL. (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8950.9 mg/L Wat Sol (Exper. database match) = 1190.00 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 : 2.44E-009 atm-m3/mole Group Method: 5.87E-009 atm-m3/mole Exper Database: 1.61E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.100E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (exp database) Log Kaw used: -6.182 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5401 Biowin2 (Non-Linear Model) : 0.4529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6727 (weeks-months) Biowin4 (Primary Survey Model) : 3.4896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1993 Biowin6 (MITI Non-Linear Model): 0.0414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0447 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): 0.308 Pa (0.00231 mm Hg) Log Koa (Koawin est ): 8.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E-006 Octanol/air (Koa) model: 0.000113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000352 Mackay model : 0.000779 Octanol/air (Koa) model: 0.00894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.1498 E-12 cm3/molecule-sec Half-Life = 0.959 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000565 (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 = 1.210 (BCF = 16.2) log Kow used: 2.48 (expkow database) Volatilization from Water: Henry LC: 1.61E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.5E+004 hours (1875 days) Half-Life from Model Lake : 4.91E+005 hours (2.046E+004 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.115 23 1000 Water 17.2 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.5e+003 hr
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