ChemSpider 2D Image | 2-(2,4-Dinitrophenyl)-N-(2-methoxyethyl)acetamide | C11H13N3O6

2-(2,4-Dinitrophenyl)-N-(2-methoxyethyl)acetamide

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID3871863

More details:

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

2-(2,4-Dinitrophenyl)-N-(2-methoxyethyl)acetamid [German] [ACD/IUPAC Name]
2-(2,4-Dinitrophenyl)-N-(2-methoxyethyl)acetamide [ACD/IUPAC Name]
2-(2,4-Dinitrophényl)-N-(2-méthoxyéthyl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-(2-methoxyethyl)-2,4-dinitro- [ACD/Index Name]
2-(2,4-Dinitro-phenyl)-N-(2-methoxy-ethyl)-acetamide
349420-87-7 [RN]

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

ZINC04699990 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 517.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.9±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.92
    ACD/KOC (pH 5.5): 108.82
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.92
    ACD/KOC (pH 7.4): 108.82
    Polar Surface Area: 130 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 207.8±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  3006
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8438.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -13.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0799
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0963  (months      )
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3094
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8528
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  29.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5165 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.4
      Log Koc:  2.186 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+012  hours   (8.553E+010 days)
    Half-Life from Model Lake : 2.239E+013  hours   (9.331E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.43e-008       9.33         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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