ChemSpider 2D Image | (2E,2'E)-4,4'-[Methylenebis(4,1-cyclohexanediylimino)]bis(4-oxo-2-butenoic acid) | C21H30N2O6

(2E,2'E)-4,4'-[Methylenebis(4,1-cyclohexanediylimino)]bis(4-oxo-2-butenoic acid)

  • Molecular FormulaC21H30N2O6
  • Average mass406.473 Da
  • Monoisotopic mass406.210388 Da
  • ChemSpider ID866004

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-4,4'-[Methylenbis(4,1-cyclohexandiylimino)]bis(4-oxo-2-butensäure) [German] [ACD/IUPAC Name]
(2E,2'E)-4,4'-[Methylenebis(4,1-cyclohexanediylimino)]bis(4-oxo-2-butenoic acid) [ACD/IUPAC Name]
(2E,2'E)-4,4'-[Methylenebis(cyclohexane-4,1-diylimino)]bis(4-oxobut-2-enoic acid)
2-Butenoic acid, 4,4'-[methylenebis(4,1-cyclohexanediylimino)]bis[4-oxo-, (2E,2'E)- [ACD/Index Name]
4-{[4-({4-[(3-carboxyacryloyl)amino]cyclohexyl}methyl)cyclohexyl]amino}-4-oxo-2-butenoic acid
Acide (2E,2'E)-4,4'-[méthylènebis(4,1-cyclohexanediylimino)]bis(4-oxo-2-buténoïque) [French] [ACD/IUPAC Name]
(2E)-3-[N-(4-{[4-((2E)-3-carboxyprop-2-enoylamino)cyclohexyl]methyl}cyclohexyl)carbamoyl]prop-2-enoic acid
(2E,2'E)-4,4'-[methanediylbis(cyclohexane-4,1-diylimino)]bis(4-oxobut-2-enoic acid)
MFCD03759246

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

AK-968/41927666 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 728.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 394.3±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 322.6±5.0 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  2.046
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6569.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.169E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -19.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1197
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9217  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4433  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9965
 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):  3.89E-011 Pa (2.92E-013 mm Hg)
  Log Koa (Koawin est  ): 23.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+004 
       Octanol/air (Koa) model:  6.11E+010 
   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 =  69.8628 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  71.7248 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.790 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    :  891.5
      Log Koc:  2.950 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+018  hours   (1.069E+017 days)
    Half-Life from Model Lake : 2.799E+019  hours   (1.166E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       5.56e-008       3.59         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 788 hr

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