2,6-Dinitrophenol
c1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H
JCRIDWXIBSEOEG-UHFFFAOYSA-N
CSID:10837, http://www.chemspider.com/Chemical-Structure.10837.html (accessed 10:03, Dec 1, 2023)
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) = 1.73 Log Kow (Exper. database match) = 1.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.13 (Adapted Stein & Brown method) Melting Pt (deg C): 118.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-005 (Modified Grain method) MP (exp database): 63.5 deg C Subcooled liquid VP: 0.000101 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): 3555 log Kow used: 1.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.6 mg/L (18 deg C) Exper. Ref: KEARNEY,PC & KAUFMAN,DD (1975A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 911.18 mg/L Wat Sol (Exper. database match) = 5.60 Exper. Ref: KEARNEY,PC & KAUFMAN,DD (1975A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols (dinitro) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-008 atm-m3/mole Group Method: 4.55E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.005E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (exp database) Log Kaw used: -5.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1656 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5095 (weeks-months) Biowin4 (Primary Survey Model) : 3.4050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1219 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2024 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): 0.0135 Pa (0.000101 mm Hg) Log Koa (Koawin est ): 7.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000223 Octanol/air (Koa) model: 5.11E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00798 Mackay model : 0.0175 Octanol/air (Koa) model: 0.000408 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6606 E-12 cm3/molecule-sec Half-Life = 16.192 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 371.4 Log Koc: 2.570 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 = 0.355 (BCF = 2.264) log Kow used: 1.37 (expkow database) Volatilization from Water: Henry LC: 2.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+004 hours (1199 days) Half-Life from Model Lake : 3.141E+005 hours (1.309E+004 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.317 389 1000 Water 35.9 900 1000 Soil 63.7 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.09e+003 hr
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