ChemSpider 2D Image | SM1130950 | C7H7NO3

SM1130950

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID12263

More details:






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

211-843-0 [EINECS]
2-Nitro-3-methylphenol
3-cresol, 6-nitro-
3-Hydroxy-4-nitrotoluene
3-Methyl-6-nitrophenol
5-Methyl-2-nitrobenzolol
5-Methyl-2-nitrophenol [ACD/IUPAC Name]
5-Methyl-2-nitrophenol [German] [ACD/IUPAC Name]
5-Methyl-2-nitro-phenol
5-Méthyl-2-nitrophénol [French] [ACD/IUPAC Name]
More...

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

Z0B5EO9752 [DBID]
137790_ALDRICH [DBID]
73462_FLUKA [DBID]
A2441/0103448 [DBID]
AI3-19031 [DBID]
CCRIS 4693 [DBID]
NSC 3142 [DBID]
NSC3142 [DBID]
UNII:Z0B5EO9752 [DBID]
UNII-Z0B5EO9752 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21817]
    • Safety:

      20/21/22 Novochemy [NC-21817]
      20/21/22-36/37/38 Alfa Aesar A11729
      20/21/36/37/39 Novochemy [NC-21817]
      26-36/37 Alfa Aesar A11729
      6.1 Alfa Aesar A11729
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11729
      GHS07; GHS09 Novochemy [NC-21817]
      H302-H312-H332-H315-H319-H335 Alfa Aesar A11729
      H332; H403 Novochemy [NC-21817]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11729
      P309+P311; P211; P242 Novochemy [NC-21817]
      R52/53 Novochemy [NC-21817]
      Toxic/Harmful SynQuest 4754-1-42
      Toxic/Harmful/Irritant/Store under Argon SynQuest 4754-1-42
      Warning Alfa Aesar A11729
      Warning Novochemy [NC-21817]
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_235429, replib_117742, replib_188146, replib_268892
      1247 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 700389; Active phase: HP-5; Data type: Kovats RI; Authors: Van Durme, J.; Dewulf, J.; Sysmans, W.; Leys, C.; Van Langenhove, H., Abatement and degradation pathways of toluene in indoor air by positive corona discharge, Chemosphere, 68, 2007, 1821-1829.) NIST Spectra nist ri
      1247.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 700389; Active phase: HP-5; Data type: Kovats RI; Authors: Van Durme, J.; Dewulf, J.; Sysmans, W.; Leys, C.; Van Langenhove, H., Abatement and degradation pathways of toluene in indoor air by positive corona discharge, Chemosphere, 68, 2007, 1821-1829.) 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: 252.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 109.4±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): 30.31
ACD/KOC (pH 5.5): 398.24
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 13.38
ACD/KOC (pH 7.4): 175.74
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) =  2.31
       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):  0.00128  (Modified Grain method)
    MP  (exp database):  53 deg C
    VP  (exp database):  2.00E-02 mm Hg at 20 deg C
    Subcooled liquid VP: 0.0378 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):  782.5
       log Kow used: 2.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  272 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) =  272.00
       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: 1.28E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (exp database)
  Log Kaw used:  -3.281  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.591
      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):  5.04 Pa (0.0378 mm Hg)
  Log Koa (Koawin est  ): 5.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-007 
       Octanol/air (Koa) model:  9.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-005 
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  7.66E-006 

 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): 3.46E-005 (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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      57.87  hours   (2.411 days)
    Half-Life from Model Lake :        735  hours   (30.63 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.12            23           1000       
   Water     25.2            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 849 hr




                    

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