ChemSpider 2D Image | (2E,2'E)-N,N'-1,4-Cyclohexanediylbis[3-(4-methylphenyl)acrylamide] | C26H30N2O2

(2E,2'E)-N,N'-1,4-Cyclohexanediylbis[3-(4-methylphenyl)acrylamide]

  • Molecular FormulaC26H30N2O2
  • Average mass402.529 Da
  • Monoisotopic mass402.230713 Da
  • ChemSpider ID865182

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-N,N'-1,4-Cyclohexandiylbis[3-(4-methylphenyl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,4-Cyclohexanediylbis[3-(4-methylphenyl)acrylamide] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,4-Cyclohexanediylbis[3-(4-méthylphényl)acrylamide] [French] [ACD/IUPAC Name]
(2E,2'E)-N,N'-Cyclohexane-1,4-diylbis[3-(4-methylphenyl)acrylamide]
2-Propenamide, N,N'-1,4-cyclohexanediylbis[3-(4-methylphenyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-3-(4-METHYLPHENYL)-N-{4-[(2E)-3-(4-METHYLPHENYL)PROP-2-ENAMIDO]CYCLOHEXYL}PROP-2-ENAMIDE
(2E)-N-{4-[(2E)-3-(4-methylphenyl)prop-2-enoylamino]cyclohexyl}-3-(4-methylphenyl)prop-2-enamide
(2E,2'E)-N,N'-cyclohexane-1,4-diylbis[3-(4-methylphenyl)prop-2-enamide]
(E)-3-(4-methylphenyl)-N-[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
3-(4-methylphenyl)-N-(4-{[3-(4-methylphenyl)acryloyl]amino}cyclohexyl)acrylamide
More...

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

AK-968/41925489 [DBID]
ZINC00656279 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 686.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 214.4±31.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 642.23
    ACD/KOC (pH 5.5): 3559.16
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 642.23
    ACD/KOC (pH 7.4): 3559.16
    Polar Surface Area: 58 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 355.3±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
    Subcooled liquid VP: 9.17E-012 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):  0.1485
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.671E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0855
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0515  (months      )
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5019
 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):  1.22E-009 Pa (9.17E-012 mm Hg)
  Log Koa (Koawin est  ): 17.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+003 
       Octanol/air (Koa) model:  4.02E+004 
   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 =  90.0427 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.3627 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.425 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.346 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (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    :  1.13E+005
      Log Koc:  5.053 

 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 = 3.176 (BCF = 1499)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.342E+010  hours   (3.059E+009 days)
    Half-Life from Model Lake : 8.009E+011  hours   (3.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00915         2.34         1000       
   Water     6.55            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement