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ChemSpider 2D Image | Diethyl (E)-azodicarboxylate | C6H10N2O4

Diethyl (E)-azodicarboxylate

  • Molecular FormulaC6H10N2O4
  • Average mass174.155 Da
  • Monoisotopic mass174.064056 Da
  • ChemSpider ID4510444
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

Diethyl (E)-azodicarboxylate
(E)-1,2-Diazènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1,2-Diazenedicarboxylic acid, diethyl ester, (E)- [ACD/Index Name]
1,2-Ethoxycarbonyl diazene solution
217-821-7 [EINECS]
4143-61-7 [RN]
AZODICARBOXYLIC ACID DIETHYL ESTER
D31B4839S8
DEAD
Diazenedicarboxylic acid, diethyl ester
More...

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

NSC 3474 [DBID]
11627_FLUKA [DBID]
563110_ALDRICH [DBID]
AIDS147989 [DBID]
AIDS-147989 [DBID]
e2 [DBID]
NSC3474 [DBID]
NSC679015 [DBID]
ZINC04404018 [DBID]
ZINC06731890 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 226.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 106.9±13.2 °C
Index of Refraction: 1.472
Molar Refractivity: 40.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.65
ACD/KOC (pH 5.5): 176.31
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.65
ACD/KOC (pH 7.4): 176.31
Polar Surface Area: 77 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 144.3±7.0 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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.875  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.299e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.664E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -3.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2937
   Biowin6 (MITI Non-Linear Model):   0.1674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  106 Pa (0.795 mm Hg)
  Log Koa (Koawin est  ): 3.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  4.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  3.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3010 E-12 cm3/molecule-sec
      Half-Life =     1.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.2
      Log Koc:  2.628 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         45  hours   (1.875 days)
    Half-Life from Model Lake :      601.6  hours   (25.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.69            27.6         1000       
   Water     47.1            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 318 hr




                    

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