ChemSpider 2D Image | 4-(N-Acetyl)amino-3-nitrotoluene | C9H10N2O3

4-(N-Acetyl)amino-3-nitrotoluene

  • Molecular FormulaC9H10N2O3
  • Average mass194.187 Da
  • Monoisotopic mass194.069138 Da
  • ChemSpider ID10258813

More details:

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

29111-73-7 [RN]
4-(N-Acetyl)amino-3-nitrotoluene
612-45-3 [RN]
Acetamide, N- (4-methyl-2-nitrophenyl)-
Acetamide, N-(4-methyl-2-nitrophenyl)- [ACD/Index Name]
MFCD00024538 [MDL number]
N-(4-Methyl-2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(4-Méthyl-2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
N-(4-methyl-2-nitrophenyl)acetamide|4'-METHYL-2'-NITROACETANILIDE
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-35618]

    • Safety:

      20/21/22 Novochemy [NC-35618]
      20/21/36/37/39 Novochemy [NC-35618]
      GHS07; GHS09 Novochemy [NC-35618]
      H332; H403 Novochemy [NC-35618]
      IRRITANT Matrix Scientific 077215
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-35618]
      R52/53 Novochemy [NC-35618]
      Warning Novochemy [NC-35618]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 392.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±24.6 °C
Index of Refraction: 1.605
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 102.67
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 102.67
Polar Surface Area: 75 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 150.6±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) =  1.62
    Log Kow (Exper. database match) =  1.49
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.69E-005 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):  1019
       log Kow used: 1.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (exp database)
  Log Kaw used:  -7.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6149
   Biowin2 (Non-Linear Model)     :   0.7332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1400
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6835
 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):  0.00492 Pa (3.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  0.0246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1403 E-12 cm3/molecule-sec
      Half-Life =     4.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.66
      Log Koc:  1.861 

 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 = 0.447 (BCF = 2.801)
       log Kow used: 1.49 (expkow database)

 Volatilization from Water:
    Henry LC:  5.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+006  hours   (5.781E+004 days)
    Half-Life from Model Lake : 1.514E+007  hours   (6.307E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00693         120          1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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