ChemSpider 2D Image | Diethyl (2Z,2'Z)-3,3'-(1,4-butanediyldiimino)bis(2-butenoate) | C16H28N2O4

Diethyl (2Z,2'Z)-3,3'-(1,4-butanediyldiimino)bis(2-butenoate)

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID17475051
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,2'Z)-3,3'-(1,4-Butanediyldiimino)bis(2-buténoate) de diéthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 3,3'-(1,4-butanediyldiimino)bis-, diethyl ester, (2Z,2'Z)- [ACD/Index Name]
Diethyl (2Z,2'Z)-3,3'-(1,4-butanediyldiimino)bis(2-butenoate) [ACD/IUPAC Name]
diethyl (2Z,2'Z)-3,3'-(butane-1,4-diyldiimino)bisbut-2-enoate
Diethyl-(2Z,2'Z)-3,3'-(1,4-butandiyldiimino)bis(2-butenoat) [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 452.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±27.3 °C
Index of Refraction: 1.482
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 88.57
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.29
ACD/KOC (pH 7.4): 287.52
Polar Surface Area: 77 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 304.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-005  (Modified Grain method)
    Subcooled liquid VP: 4.98E-005 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):  2048
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5894e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.550E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2548
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8473
   Biowin6 (MITI Non-Linear Model):   0.6322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2250
 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):  0.00664 Pa (4.98E-005 mm Hg)
  Log Koa (Koawin est  ): 12.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  2.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.2875 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1220
      Log Koc:  3.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.247E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.761  years  
  Kb Half-Life at pH 7:      17.606  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.844 (BCF = 6.99)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+009  hours   (1.646E+008 days)
    Half-Life from Model Lake : 4.309E+010  hours   (1.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       5.12e-006       1.21         1000       
   Water     22.7            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 711 hr




                    

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