ChemSpider 2D Image | 2-(Diethylamino)-3,5-dinitrobenzamide | C11H14N4O5

2-(Diethylamino)-3,5-dinitrobenzamide

  • Molecular FormulaC11H14N4O5
  • Average mass282.253 Da
  • Monoisotopic mass282.096405 Da
  • ChemSpider ID2791857

More details:

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

2-(Diethylamino)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
2-(Diethylamino)-3,5-dinitrobenzamide [ACD/IUPAC Name]
2-(Diéthylamino)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(diethylamino)-3,5-dinitro- [ACD/Index Name]
27715-61-3 [RN]
MFCD00426661

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

ZINC04014002 [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: 372.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±27.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.25
    ACD/KOC (pH 5.5): 209.21
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.25
    ACD/KOC (pH 7.4): 209.21
    Polar Surface Area: 138 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 202.8±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  72.45
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0080
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9272  (months      )
   Biowin4 (Primary Survey Model) :   3.1412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3449
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5328
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7172 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.3
      Log Koc:  2.094 

 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 = 1.402 (BCF = 25.26)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.662E+010  hours   (1.942E+009 days)
    Half-Life from Model Lake : 5.086E+011  hours   (2.119E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       8.24e-007       13           1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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