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ChemSpider 2D Image | Diethyl [(4-nitrobenzoyl)amino]malonate | C14H16N2O7

Diethyl [(4-nitrobenzoyl)amino]malonate

  • Molecular FormulaC14H16N2O7
  • Average mass324.286 Da
  • Monoisotopic mass324.095764 Da
  • ChemSpider ID10485725

More details:






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

[(4-Nitrobenzoyl)amino]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [(4-nitrobenzoyl)amino]malonate [ACD/IUPAC Name]
Diethyl-[(4-nitrobenzoyl)amino]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(4-nitrobenzoyl)amino]-, diethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 261.0±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.36
ACD/KOC (pH 5.5): 185.60
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.35
ACD/KOC (pH 7.4): 185.41
Polar Surface Area: 128 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 248.0±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  492.2
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2470.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -12.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2569
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7430 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.08
      Log Koc:  1.846 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.079 (BCF = 1.199)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+011  hours   (1.15E+010 days)
    Half-Life from Model Lake : 3.011E+012  hours   (1.255E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.44e-007       26.4         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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