ChemSpider 2D Image | 1,3-diethyl 2-diazopropanedioate | C7H10N2O4

1,3-diethyl 2-diazopropanedioate

  • Molecular FormulaC7H10N2O4
  • Average mass186.165 Da
  • Monoisotopic mass186.064056 Da
  • ChemSpider ID553870

More details:

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

(1Z)-2-Diazonio-1,3-diethoxy-3-oxo-1-propen-1-olat [German] [ACD/IUPAC Name]
(1Z)-2-Diazonio-1,3-diethoxy-3-oxo-1-propen-1-olate [ACD/IUPAC Name]
(1Z)-2-Diazonio-1,3-diéthoxy-3-oxo-1-propén-1-olate [French] [ACD/IUPAC Name]
1,3-diethyl 2-diazopropanedioate
1-Propene-2-diazonium, 1,3-diethoxy-1-hydroxy-3-oxo-, inner salt, (1Z)- [ACD/Index Name]
2-Diazonio-1,3-diethoxy-1,3-dioxopropan-2-ide
5256-74-6 [RN]
1,3-diethyl2-diazopropanedioate
diazomalonic acid diethyl
Diethyl 2-Diazomalonate
More...

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 87 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-009 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):  6.878e+004
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Diazoniums
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -6.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7853
   Biowin6 (MITI Non-Linear Model):   0.7914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5159
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 6.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  7.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  6.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0051 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+005  hours   (6046 days)
    Half-Life from Model Lake : 1.583E+006  hours   (6.597E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.514           5.56         1000       
   Water     44.6            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 396 hr

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