ChemSpider 2D Image | 3-Nitrophenol | C6H5NO3

3-Nitrophenol

  • Molecular FormulaC6H5NO3
  • Average mass139.109 Da
  • Monoisotopic mass139.026947 Da
  • ChemSpider ID10664

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

209-073-5 [EINECS]
3-Nitrophenol [ACD/IUPAC Name]
3-Nitrophenol [German] [ACD/IUPAC Name]
3-Nitrophénol [French] [ACD/IUPAC Name]
554-84-7 [RN]
Phenol, 3-nitro- [ACD/Index Name]
WNR CQ [WLN]
[554-84-7] [RN]
11137 [PubChem CID]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T6P4T52V9W [DBID]
163031_SIAL [DBID]
33446_RIEDEL [DBID]
34363_RIEDEL [DBID]
73552_FLUKA [DBID]
AI3-08825 [DBID]
AIDS019392 [DBID]
AIDS-019392 [DBID]
C14418 [DBID]
CCRIS 2315 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystals OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 328 mg kg-1, ORL-MUS LD50 1070 mg kg-1, ORL-MAM LD50 250 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-33-37/38-41 Alfa Aesar A15312
      26-36/37/39-60 Alfa Aesar A15312
      6.1 Alfa Aesar A15312
      Danger Alfa Aesar A15312
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15312
      H318-H373-H302-H312-H335-H315 Alfa Aesar A15312
      P260-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A15312
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is <ital>meta</ital> to the hydroxy group has been replaced by a nitro group. ChEBI CHEBI:34346
      A member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34346, CHEBI:34346
  • Gas Chromatography
    • Retention Index (Kovats):

      1297 (estimated with error: 89) NIST Spectra mainlib_290675, replib_3646, replib_229412
      1514 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 554847; Active phase: Apiezon L; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri
      1530 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 554847; Active phase: SE-52; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri
    • Retention Index (Linear):

      1484.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 554847; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 277.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 126.9±11.1 °C
Index of Refraction: 1.612
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.53
ACD/KOC (pH 5.5): 281.19
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.63
ACD/KOC (pH 7.4): 252.38
Polar Surface Area: 66 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 99.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.91
    Log Kow (Exper. database match) =  2.00
       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):  0.00118  (Modified Grain method)
    MP  (exp database):  96.8 deg C
    BP  (exp database):  194 @ 70 mm Hg deg C
    Subcooled liquid VP: 0.00585 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):  6290
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.35e+004 mg/L (25 deg C)
        Exper. Ref:  MATSUGUMA,HJ (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27259 mg/L
    Wat Sol (Exper. database match) =  13500.00
       Exper. Ref:  MATSUGUMA,HJ (1963)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   5.48E-009  atm-m3/mole
   Exper Database: 2.00E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -7.087  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.087
      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):  0.78 Pa (0.00585 mm Hg)
  Log Koa (Koawin est  ): 9.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  0.0003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0521 E-12 cm3/molecule-sec
      Half-Life =     3.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309
      Log Koc:  2.490 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.453E+005  hours   (1.439E+004 days)
    Half-Life from Model Lake : 3.767E+006  hours   (1.569E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0381          84.1         1000       
   Water     22.9            360          1000       
   Soil      77              720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 706 hr




                    

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