ChemSpider 2D Image | 1,2-Ethanediyl (2Z,2'Z)bis[4-(carbamoylamino)-4-oxo-2-butenoate] | C12H14N4O8

1,2-Ethanediyl (2Z,2'Z)bis[4-(carbamoylamino)-4-oxo-2-butenoate]

  • Molecular FormulaC12H14N4O8
  • Average mass342.262 Da
  • Monoisotopic mass342.081177 Da
  • ChemSpider ID4511102

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,2'Z)Bis[4-(carbamoylamino)-4-oxo-2-buténoate] de 1,2-éthanediyle [French] [ACD/IUPAC Name]
1,2-Ethandiyl-(2Z,2'Z)bis[4-(carbamoylamino)-4-oxo-2-butenoat] [German] [ACD/IUPAC Name]
1,2-Ethanediyl (2Z,2'Z)bis[4-(carbamoylamino)-4-oxo-2-butenoate] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(aminocarbonyl)amino]-4-oxo-, 1,2-ethanediyl ester, (2Z,2'Z)- [ACD/Index Name]

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

NSC24008 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.01
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 197 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 234.3±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-016  (Modified Grain method)
    Subcooled liquid VP: 7.09E-013 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):  1267
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2882.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -26.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9330
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8118  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.1840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9377
 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):  9.45E-011 Pa (7.09E-013 mm Hg)
  Log Koa (Koawin est  ): 25.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+004 
       Octanol/air (Koa) model:  1.55E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4942 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  23.3562 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.971 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.495 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.274 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.284E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.641  days   
  Kb Half-Life at pH 7:      86.408  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+025  hours   (5.464E+023 days)
    Half-Life from Model Lake : 1.431E+026  hours   (5.961E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.18e-015       11.1         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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