ChemSpider 2D Image | N-(2,6-Dimethyl-3-nitrophenyl)acetamide | C10H12N2O3

N-(2,6-Dimethyl-3-nitrophenyl)acetamide

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID194217

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

Acetamide, N-(2,6-dimethyl-3-nitrophenyl)- [ACD/Index Name]
N-(2,6-Dimethyl-3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethyl-3-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(2,6-Diméthyl-3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
5416-12-6 [RN]
63234-70-8 [RN]
AC1L5COD
AC1Q5LUQ
AGN-PC-0JNCBV
CHEMBL2131796
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.12.5416 [DBID]
5416126 [DBID]
NSC11344 [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: 354.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 168.0±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: 2.39
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.97
    ACD/KOC (pH 5.5): 241.41
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.97
    ACD/KOC (pH 7.4): 241.41
    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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-007  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  687.1
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -8.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6629
   Biowin2 (Non-Linear Model)     :   0.8004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9598
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.00824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0043 E-12 cm3/molecule-sec
      Half-Life =     5.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.6
      Log Koc:  2.089 

 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 = 0.537 (BCF = 3.442)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.845E+007  hours   (1.185E+006 days)
    Half-Life from Model Lake : 3.103E+008  hours   (1.293E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000345        128          1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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