ChemSpider 2D Image | 2047479 | C7H7NO3

2047479

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID19776

More details:






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

2047479
225-546-9 [EINECS]
2-Nitro-3-cresol
2-Nitro-m-cresol
3-Hydroxy-2-nitrotoluene
3-Methyl-2-nitrobenzolol
3-Methyl-2-nitrophenol [ACD/IUPAC Name]
3-Methyl-2-nitrophenol [German] [ACD/IUPAC Name]
3-Méthyl-2-nitrophénol [French] [ACD/IUPAC Name]
4920-77-8 [RN]
More...

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

160741_ALDRICH [DBID]
73457_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 41206 [DBID]
NSC41206 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-13156]
      Yellow Solid Novochemy [NC-13156]
    • Safety:

      20/21/22 Novochemy [NC-13156]
      20/21/36/37/39 Novochemy [NC-13156]
      GHS07; GHS09 Novochemy [NC-13156]
      H332; H403 Novochemy [NC-13156]
      IRRITANT Matrix Scientific 074258
      P309+P311; P211; P242 Novochemy [NC-13156]
      R52/53 Novochemy [NC-13156]
      Toxic SynQuest 4754-1-W2, 67389
      Toxic/Harmful/Irritant/Store under Argon/Keep Cold SynQuest 4754-1-W2
      Warning Novochemy [NC-13156]
      Xn Abblis Chemicals AB1007367
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_235428, replib_118324, replib_188145
      1267 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 4920778; Active phase: SE-30; 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
      1306 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 4920778; 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
      1308 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 4920778; 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: 230.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 107.2±0.0 °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: 2.17
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.87
ACD/KOC (pH 5.5): 392.48
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 116.13
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) =  2.29
       Exper. Ref:  Schwarzenbach,RP et al. (1988)

 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):  0.00188  (Modified Grain method)
    MP  (exp database):  35-39 deg C
    BP  (exp database):  106-108 @ 9.5 mm Hg deg C
    VP  (exp database):  3.72E-02 mm Hg at 20 deg C
    Subcooled liquid VP: 0.0467 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  813.9
       log Kow used: 2.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3510 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL. (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  562.15 mg/L
    Wat Sol (Exper. database match) =  3510.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL. (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-006  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
   Exper Database: 3.06E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (exp database)
  Log Kaw used:  -3.903  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.193
      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):  6.23 Pa (0.0467 mm Hg)
  Log Koa (Koawin est  ): 6.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-007 
       Octanol/air (Koa) model:  3.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1498 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.6
      Log Koc:  2.717 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (expkow database)

 Volatilization from Water:
    Henry LC:  3.06E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        238  hours   (9.918 days)
    Half-Life from Model Lake :       2701  hours   (112.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.975           23           1000       
   Water     25.8            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 886 hr




                    

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