2-Nitrophenol
O=N(=O)c1ccccc1O CopyCopied
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H CopyCopied
IQUPABOKLQSFBK-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
201-857-5 [EINECS]
2-Nitrophenol [ACD/IUPAC Name]
88-75-5 [RN]
o-Nitrophenol
Phenol, 2-nitro- [ACD/Index Name]
WNR BQ [WLN] [ACD/IUPAC Name]
2-Hydroxynitrobenzene
775403 [Beilstein]
C045573
o-Hydroxynitrobenzene
ONP
ortho-Hydroxynitrobenzene
ortho-Nitrophenol
SR-1C4
304913_SIGMA [DBID]
33444_RIEDEL [DBID]
35966_RIEDEL [DBID]
48548_SUPELCO [DBID]
MFCD00011688 [DBID]
N19702_ALDRICH [DBID]
NChemBio.2007.4-comp14 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.91 Log Kow (Exper. database match) = 1.79 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method) Melting Pt (deg C): 70.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0477 (Modified Grain method) MP (exp database): 44.8 deg C BP (exp database): 216 deg C VP (exp database): 1.13E-01 mm Hg at 25 deg C Subcooled liquid VP: 0.177 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2500 log Kow used: 1.79 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1711.9 mg/L Wat Sol (Exper. database match) = 2500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-006 atm-m3/mole Group Method: 5.48E-009 atm-m3/mole Exper Database: 1.28E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.492E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (exp database) Log Kaw used: -3.281 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4921 Biowin2 (Non-Linear Model) : 0.3620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.5783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2078 Biowin6 (MITI Non-Linear Model): 0.0509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3210 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): 23.6 Pa (0.177 mm Hg) Log Koa (Koawin est ): 5.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E-007 Octanol/air (Koa) model: 2.89E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.59E-006 Mackay model : 1.02E-005 Octanol/air (Koa) model: 2.31E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3052 E-12 cm3/molecule-sec Half-Life = 2.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.813 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.5 Log Koc: 2.499 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 = 0.678 (BCF = 4.768) log Kow used: 1.79 (expkow database) Volatilization from Water: Henry LC: 1.28E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 55.15 hours (2.298 days) Half-Life from Model Lake : 700.6 hours (29.19 days) Removal In Wastewater Treatment: Total removal: 2.79 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.91 285 1000 Water 32.8 360 1000 Soil 60.2 720 1000 Sediment 0.0946 3.24e+003 0 Persistence Time: 417 hr
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