ChemSpider 2D Image | 5-nitro-2-cresol | C7H7NO3

5-nitro-2-cresol

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID84472

More details:






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

226-580-7 [EINECS]
2-Methyl-5-nitrophenol [ACD/IUPAC Name]
2-Methyl-5-nitrophenol [German] [ACD/IUPAC Name]
2-Méthyl-5-nitrophénol [French] [ACD/IUPAC Name]
5428-54-6 [RN]
5-nitro-2-cresol
5-Nitro-2-methylphenol
5-Nitro-o-cresol
MFCD00043909 [MDL number]
o-Cresol, 5-nitro-
More...

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

423289_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 12987 [DBID]
NSC 41203 [DBID]
NSC 50664 [DBID]
NSC12987 [DBID]
NSC41203 [DBID]
NSC50664 [DBID]
ZINC00164798 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-13606]
      Not Available Novochemy [NC-00408] , [NC-37571]
    • Safety:

      20/21/22 Novochemy [NC-00408] , [NC-37571]
      20/21/22-36/37/38 Alfa Aesar B20472
      20/21/36/37/39 Novochemy [NC-00408] , [NC-37571]
      26-36/37 Alfa Aesar B20472
      6.1 Alfa Aesar B20472
      Danger Alfa Aesar B20472
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B20472
      GHS07 Biosynth W-105648
      GHS07; GHS09 Novochemy [NC-00408] , [NC-37571]
      H311-H302-H332-H315-H319-H335 Alfa Aesar B20472
      H315; H319; H335 Biosynth W-105648
      H332; H403 Novochemy [NC-00408] , [NC-37571]
      P261; P305+P351+P338 Biosynth W-105648
      P280h-P305+P351+P338-P309-P310 Alfa Aesar B20472
      P309+P311; P211; P242 Novochemy [NC-00408] , [NC-37571]
      R52/53 Novochemy [NC-00408] , [NC-37571]
      TOXIC Matrix Scientific 074806
      Toxic/Harmful SynQuest 4754-1-W0, 66331
      Warning Biosynth W-105648
      Warning Novochemy [NC-00408] , [NC-37571]
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_231439, replib_289254
      1592 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 5428546; 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
      1619 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 5428546; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 293.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 134.2±12.5 °C
Index of Refraction: 1.597
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.82
ACD/KOC (pH 5.5): 423.47
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.22
ACD/KOC (pH 7.4): 402.77
Polar Surface Area: 66 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 116.0±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) =  2.46
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000632  (Modified Grain method)
    Subcooled liquid VP: 0.00231 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):  2172
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8950.9 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.863E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0447
 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):  0.308 Pa (0.00231 mm Hg)
  Log Koa (Koawin est  ): 9.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-006 
       Octanol/air (Koa) model:  0.000726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000352 
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  0.0549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8458 E-12 cm3/molecule-sec
      Half-Life =     2.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.234E+005  hours   (5143 days)
    Half-Life from Model Lake : 1.347E+006  hours   (5.611E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0474          66.7         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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