ChemSpider 2D Image | Diethyl ethyl{3-[2-(3-nitrobenzoyl)hydrazino]-3-oxopropyl}malonate | C19H25N3O8

Diethyl ethyl{3-[2-(3-nitrobenzoyl)hydrazino]-3-oxopropyl}malonate

  • Molecular FormulaC19H25N3O8
  • Average mass423.417 Da
  • Monoisotopic mass423.164154 Da
  • ChemSpider ID2935858

More details:

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

1,3,3-Pentanetricarboxylic acid, 3,3-diethyl ester, 1-[2-(3-nitrobenzoyl)hydrazide] [ACD/Index Name]
Diethyl ethyl{3-[2-(3-nitrobenzoyl)hydrazino]-3-oxopropyl}malonate [ACD/IUPAC Name]
Diethyl-ethyl{3-[2-(3-nitrobenzoyl)hydrazino]-3-oxopropyl}malonat [German] [ACD/IUPAC Name]
Éthyl{3-[2-(3-nitrobenzoyl)hydrazino]-3-oxopropyl}malonate de diéthyle [French] [ACD/IUPAC Name]
799782-74-4 [RN]
diethyl 2-ethyl-2-[3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxopropyl]propanedioate
diethyl ethyl(3-{2-[(3-nitrophenyl)carbonyl]hydrazinyl}-3-oxopropyl)propanedioate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.534
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.48
    ACD/KOC (pH 5.5): 372.91
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.24
    ACD/KOC (pH 7.4): 369.76
    Polar Surface Area: 157 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 336.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.17E-011 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):  15.78
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2633.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -15.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4054
   Biowin2 (Non-Linear Model)     :   0.7157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1622  (months      )
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1410
 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):  5.56E-009 Pa (4.17E-011 mm Hg)
  Log Koa (Koawin est  ): 17.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  540 
       Octanol/air (Koa) model:  1.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2036 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  829.4
      Log Koc:  2.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.880 (BCF = 7.581)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+014  hours   (8.625E+012 days)
    Half-Life from Model Lake : 2.258E+015  hours   (9.409E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.59e-006       12.1         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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