ChemSpider 2D Image | Diethyl (2E,2'E)-2,2'-[(2E,3E)-2,3-butanediylidene]dihydrazinecarboxylate | C10H18N4O4

Diethyl (2E,2'E)-2,2'-[(2E,3E)-2,3-butanediylidene]dihydrazinecarboxylate

  • Molecular FormulaC10H18N4O4
  • Average mass258.274 Da
  • Monoisotopic mass258.132813 Da
  • ChemSpider ID7854814

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-2,2'-[(2E,3E)-2,3-Butanediylidène]dihydrazinecarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (2E,2'E)-2,2'-[(2E,3E)-2,3-butanediylidene]dihydrazinecarboxylate [ACD/IUPAC Name]
Diethyl-(2E,2'E)-2,2'-[(2E,3E)-2,3-butandiyliden]dihydrazincarboxylat [German] [ACD/IUPAC Name]
ethyl 2-{2-[2-(ethoxycarbonyl)hydrazono]-1-methylpropylidene}hydrazine-1-carboxylate
Hydrazinecarboxylic acid, 2,2'-[(1E,2E)-1,2-dimethyl-1,2-ethanediylidene]bis-, diethyl ester, (2E,2'E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.508
Molar Refractivity: 64.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 102.26
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 99.47
Polar Surface Area: 101 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 216.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000566  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  126.3
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2034.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0442
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  0.0755 Pa (0.000566 mm Hg)
  Log Koa (Koawin est  ): 10.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  0.00246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0355 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1249
      Log Koc:  3.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.367E-005  L/mol-sec
  Kb Half-Life at pH 8:     409.225  years  
  Kb Half-Life at pH 7:    4092.249  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.308 (BCF = 20.3)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.466E+005  hours   (3.944E+004 days)
    Half-Life from Model Lake : 1.033E+007  hours   (4.303E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00796         17.1         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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