ChemSpider 2D Image | (E)-di-tert-butyl diazene-1,2-dicarboxylate | C10H18N2O4

(E)-di-tert-butyl diazene-1,2-dicarboxylate

  • Molecular FormulaC10H18N2O4
  • Average mass230.261 Da
  • Monoisotopic mass230.126663 Da
  • ChemSpider ID4785913

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-di-tert-butyl diazene-1,2-dicarboxylate
(E)-1,2-Diazènedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Diazenedicarboxylic acid, bis(1,1-dimethylethyl) ester, (E)- [ACD/Index Name]
212-796-9 [EINECS]
870-50-8 [RN]
Bis(1,1-dimethylethyl)azodicarboxylate
Bis(2-methyl-2-propanyl) (E)-1,2-diazenedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(E)-1,2-diazendicarboxylat [German] [ACD/IUPAC Name]
DBAD
Di-tert-butyl (E)-diazene-1,2-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

135992_ALDRICH [DBID]
BR-77287 [DBID]
CCRIS 4693 [DBID]
ST-3667 [DBID]
TL8005651 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L00294
      26-37-60 Alfa Aesar L00294
      36/37/38 Alfa Aesar L00294
      H315-H319-H335 Alfa Aesar L00294
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L00294
      Warning Alfa Aesar L00294
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L00294

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

Density: 1.1±0.1 g/cm3
Boiling Point: 287.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 107.2±13.2 °C
Index of Refraction: 1.460
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.13
ACD/KOC (pH 5.5): 865.80
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.13
ACD/KOC (pH 7.4): 865.80
Polar Surface Area: 77 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 32.1±7.0 dyne/cm
Molar Volume: 216.1±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  721.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2603.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2701
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 4.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  8.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  6.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2066
      Log Koc:  3.315 

 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 = 0.764 (BCF = 5.806)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.67  hours
    Half-Life from Model Lake :        320  hours   (13.33 days)

 Removal In Wastewater Treatment:
    Total removal:               4.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                2.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.35            256          1000       
   Water     31.6            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 623 hr

Click to predict properties on the Chemicalize site


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