ChemSpider 2D Image | Diethyl (2-nitrophenyl)malonate | C13H15NO6

Diethyl (2-nitrophenyl)malonate

  • Molecular FormulaC13H15NO6
  • Average mass281.261 Da
  • Monoisotopic mass281.089935 Da
  • ChemSpider ID14668652

More details:

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

(2-Nitrophényl)malonate de diéthyle [French] [ACD/IUPAC Name]
10565-14-7 [RN]
Diethyl (2-nitrophenyl)malonate [ACD/IUPAC Name]
diethyl 2-(2-nitrophenyl)malonate
Diethyl-(2-nitrophenyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-nitrophenyl)-, 1,3-diethyl ester
Propanedioic acid, 2-(2-nitrophenyl)-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-(2-nitrophenyl)propanedioate
2-(2-nitrophenyl)-malonic acid diethyl ester
2-(2-Nitro-phenyl)-malonic acid diethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 390.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 159.9±25.7 °C
    Index of Refraction: 1.528
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.99
    ACD/KOC (pH 5.5): 539.20
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.92
    ACD/KOC (pH 7.4): 538.43
    Polar Surface Area: 98 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 224.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  63.44
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -8.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7116
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4980
   Biowin6 (MITI Non-Linear Model):   0.1878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 10.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.00574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0879 E-12 cm3/molecule-sec
      Half-Life =     2.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.9
      Log Koc:  2.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.800E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.220  years  
  Kb Half-Life at pH 7:      12.203  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.108 (BCF = 12.82)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+006  hours   (1.748E+005 days)
    Half-Life from Model Lake : 4.578E+007  hours   (1.907E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00202         62.8         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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