ChemSpider 2D Image | (2E,2'E)-N,N'-1,2-Phenylenebis[3-(4-chlorophenyl)acrylamide] | C24H18Cl2N2O2

(2E,2'E)-N,N'-1,2-Phenylenebis[3-(4-chlorophenyl)acrylamide]

  • Molecular FormulaC24H18Cl2N2O2
  • Average mass437.318 Da
  • Monoisotopic mass436.074524 Da
  • ChemSpider ID1394662

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-N,N'-1,2-Phenylenbis[3-(4-chlorphenyl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,2-Phenylenebis[3-(4-chlorophenyl)acrylamide] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,2-Phénylènebis[3-(4-chlorophényl)acrylamide] [French] [ACD/IUPAC Name]
2-Propenamide, N,N'-1,2-phenylenebis[3-(4-chlorophenyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-3-(4-CHLOROPHENYL)-N-{2-[(2E)-3-(4-CHLOROPHENYL)PROP-2-ENAMIDO]PHENYL}PROP-2-ENAMIDE
(2E)-N-{2-[(2E)-3-(4-chlorophenyl)prop-2-enoylamino]phenyl}-3-(4-chlorophenyl)prop-2-enamide
(2E,2'E)-N,N'-benzene-1,2-diylbis[3-(4-chlorophenyl)prop-2-enamide]
(E)-3-(4-chlorophenyl)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
3-(4-chlorophenyl)-N-(2-{[3-(4-chlorophenyl)acryloyl]amino}phenyl)acrylamide
3-(4-Chloro-phenyl)-N-{2-[3-(4-chloro-phenyl)-acryloylamino]-phenyl}-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925666 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 706.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 380.8±32.9 °C
    Index of Refraction: 1.727
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.65
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 10937.86
    ACD/KOC (pH 5.5): 27080.00
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10938.48
    ACD/KOC (pH 7.4): 27081.55
    Polar Surface Area: 58 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 317.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.3546
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5948
   Biowin2 (Non-Linear Model)     :   0.1359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1999
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5435
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 17.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  3.83E+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 = 111.9467 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 117.2667 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.095 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    :  8.495E+005
      Log Koc:  5.929 

 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 = 2.639 (BCF = 435.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.57E+011  hours   (1.487E+010 days)
    Half-Life from Model Lake : 3.894E+012  hours   (1.623E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00435         1.95         1000       
   Water     4.25            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.37            3.89e+004    0          
     Persistence Time: 7.14e+003 hr

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