ChemSpider 2D Image | Diethyl (2-nitrobenzoyl)malonate | C14H15NO7

Diethyl (2-nitrobenzoyl)malonate

  • Molecular FormulaC14H15NO7
  • Average mass309.271 Da
  • Monoisotopic mass309.084839 Da
  • ChemSpider ID4182408

More details:






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

(2-Nitrobenzoyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (2-nitrobenzoyl)malonate [ACD/IUPAC Name]
Diethyl-(2-nitrobenzoyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-nitrobenzoyl)-, diethyl ester [ACD/Index Name]
106718-56-3 [RN]
diethyl 2-(2-nitrobenzoyl)malonate
diethyl 2-[(2-nitrophenyl)carbonyl]propane-1,3-dioate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 403.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 160.4±26.5 °C
Index of Refraction: 1.532
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.41
ACD/KOC (pH 5.5): 304.95
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 44.05
Polar Surface Area: 115 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 239.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  239.8
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1075.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -10.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4915
   Biowin6 (MITI Non-Linear Model):   0.1416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6185 E-12 cm3/molecule-sec
      Half-Life =     2.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.22
      Log Koc:  1.674 

 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 = -0.399 (BCF = 0.3986)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+009  hours   (1.109E+008 days)
    Half-Life from Model Lake : 2.902E+010  hours   (1.209E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.7e-006        70.9         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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