ChemSpider 2D Image | N-(2,4-Dimethyl-6-nitrophenyl)acetamide | C10H12N2O3

N-(2,4-Dimethyl-6-nitrophenyl)acetamide

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID191531

More details:

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

606-38-2 [RN]
Acetamide, N-(2,4-dimethyl-6-nitrophenyl)- [ACD/Index Name]
MFCD00157615 [MDL number]
N-(2,4-Dimethyl-6-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-6-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-6-nitrophényl)acétamide [French] [ACD/IUPAC Name]
N-(2,4-dimethyl-6-nitrophenyl)acetamide|4',6'-DIMETHYL-2'-NITROACETANILIDE
"2,4-DIME 6-NO2 ACETANILIDE"
1204-86-0 [RN]
2,4-DIME 6-NO2 ACETANILIDE
More...

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

NSC4159 [DBID]
ZINC04404169 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 382.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±24.6 °C
    Index of Refraction: 1.595
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.68
    ACD/KOC (pH 5.5): 189.64
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.68
    ACD/KOC (pH 7.4): 189.64
    Polar Surface Area: 75 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 166.9±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-014  (Modified Grain method)
    Subcooled liquid VP: 8.26E-012 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):  2.536e+004
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1418.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.146E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -18.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9674
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3068
   Biowin6 (MITI Non-Linear Model):   0.1825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1835
 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):  1.1E-009 Pa (8.26E-012 mm Hg)
  Log Koa (Koawin est  ): 17.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+003 
       Octanol/air (Koa) model:  3.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8602 E-12 cm3/molecule-sec
      Half-Life =     5.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  514.5
      Log Koc:  2.711 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+017  hours   (4.303E+015 days)
    Half-Life from Model Lake : 1.127E+018  hours   (4.694E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.91e-008       138          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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