ChemSpider 2D Image | MFCD00188378 | C14H24N2O4

MFCD00188378

  • Molecular FormulaC14H24N2O4
  • Average mass284.351 Da
  • Monoisotopic mass284.173615 Da
  • ChemSpider ID4511359

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-3,3'-(1,2-Éthanediyldiimino)bis(2-buténoate) de diéthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 3,3'-(1,2-ethanediyldiimino)bis-, diethyl ester, (2E,2'E)- [ACD/Index Name]
823222-05-5 [RN]
Diethyl (2E,2'E)-3,3'-(1,2-ethanediyldiimino)bis(2-butenoate) [ACD/IUPAC Name]
Diethyl (2E,2'E)-3,3'-(ethane-1,2-diyldiimino)bisbut-2-enoate
Diethyl-(2E,2'E)-3,3'-(1,2-ethandiyldiimino)bis(2-butenoat) [German] [ACD/IUPAC Name]
Ethyl (2E)-3-[(2-([(1E)-3-ethoxy-1-methyl-3-oxo-1-propenyl]amino)ethyl)amino]-2-butenoate
MFCD00188378
N,N'-Bis[1-(ethoxycarbonyl)prop-1-en-2-yl]ethylenediamine
1695-79-0 [RN]
More...

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

BAS 00331411 [DBID]
NSC33538 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 420.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±27.3 °C
Index of Refraction: 1.483
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 108.51
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.61
ACD/KOC (pH 7.4): 148.64
Polar Surface Area: 77 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 271.1±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.059e+004
       log Kow used: 1.02 (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
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.235E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2682
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8319
   Biowin6 (MITI Non-Linear Model):   0.6207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1730
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 12.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4614 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 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): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.6
      Log Koc:  2.555 

 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 = 0.088 (BCF = 1.225)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.626E+009  hours   (2.761E+008 days)
    Half-Life from Model Lake : 7.229E+010  hours   (3.012E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.35e-006       1.23         1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

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