Try beta.chemspider
- Charge
4-(Hydroxymethyl)-2-nitrophenolate
O=[N+]([O-])c1cc(ccc1[O-])CO
InChI=1S/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2/p-1
IMLGJYRKLCMJPI-UHFFFAOYSA-M
CSID:5369458, http://www.chemspider.com/Chemical-Structure.5369458.html (accessed 02:31, May 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.45 (Adapted Stein & Brown method) Melting Pt (deg C): 114.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method) Subcooled liquid VP: 1.76E-005 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): 8848 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-010 atm-m3/mole Group Method: 4.77E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.861E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -7.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6365 Biowin2 (Non-Linear Model) : 0.5311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8722 (weeks ) Biowin4 (Primary Survey Model) : 3.6645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2157 Biowin6 (MITI Non-Linear Model): 0.0460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5419 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): 0.00235 Pa (1.76E-005 mm Hg) Log Koa (Koawin est ): 8.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00128 Octanol/air (Koa) model: 0.000208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0441 Mackay model : 0.0928 Octanol/air (Koa) model: 0.0164 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6236 E-12 cm3/molecule-sec Half-Life = 1.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.86 Log Koc: 1.475 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: 0.99 (estimated) Volatilization from Water: Henry LC: 2.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.7E+006 hours (1.125E+005 days) Half-Life from Model Lake : 2.946E+007 hours (1.227E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00662 29.8 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight