Try beta.chemspider
3,5-Dinitrophenol
c1c(cc(cc1[N+](=O)[O-])O)[N+](=O)[O-]
InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H
UEMBNLWZFIWQFL-UHFFFAOYSA-N
CSID:10975, http://www.chemspider.com/Chemical-Structure.10975.html (accessed 20:31, 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) = 1.73 Log Kow (Exper. database match) = 2.36 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): 1.02E-005 (Modified Grain method) MP (exp database): 125.1 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): 1929 log Kow used: 2.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4000 mg/L (25 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14508 mg/L Wat Sol (Exper. database match) = 4000.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols (dinitro) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-012 atm-m3/mole Group Method: 4.55E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.281E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (exp database) Log Kaw used: -9.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.807 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 ): 11.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000223 Octanol/air (Koa) model: 0.157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00798 Mackay model : 0.0175 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3944 E-12 cm3/molecule-sec Half-Life = 27.116 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 : 356.4 Log Koc: 2.552 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 = 1.117 (BCF = 13.1) log Kow used: 2.36 (expkow database) Volatilization from Water: Henry LC: 4.55E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.746E+007 hours (7.275E+005 days) Half-Life from Model Lake : 1.905E+008 hours (7.936E+006 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.000394 651 1000 Water 17.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.59e+003 hr
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