Try beta.chemspider
N-(2-Hydroxy-4-nitrophenyl)benzamide
c1ccc(cc1)C(=O)Nc2ccc(cc2O)[N+](=O)[O-]
InChI=1S/C13H10N2O4/c16-12-8-10(15(18)19)6-7-11(12)14-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,14,17)
UXCBYNIQABJIOQ-UHFFFAOYSA-N
CSID:2674948, http://www.chemspider.com/Chemical-Structure.2674948.html (accessed 10:29, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.01 (Adapted Stein & Brown method) Melting Pt (deg C): 198.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-010 (Modified Grain method) Subcooled liquid VP: 2.5E-008 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): 16.8 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 576.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.585E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -13.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7736 Biowin2 (Non-Linear Model) : 0.9031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4831 (weeks-months) Biowin4 (Primary Survey Model) : 3.6168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0129 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4104 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): 3.33E-006 Pa (2.5E-008 mm Hg) Log Koa (Koawin est ): 17.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.9 Octanol/air (Koa) model: 5.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4408 E-12 cm3/molecule-sec Half-Life = 3.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 692.3 Log Koc: 2.840 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 = 2.098 (BCF = 125.2) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 5.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.874E+012 hours (7.809E+010 days) Half-Life from Model Lake : 2.045E+013 hours (8.519E+011 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 1.76e-007 74.6 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.85e+003 hr
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