ChemSpider 2D Image | (2E,2'E)-N,N'-1,4-Butanediylbis[3-(3-chlorophenyl)acrylamide] | C22H22Cl2N2O2

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

  • Molecular FormulaC22H22Cl2N2O2
  • Average mass417.328 Da
  • Monoisotopic mass416.105835 Da
  • ChemSpider ID1619949

  • 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-Butandiylbis[3-(3-chlorphenyl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,4-Butanediylbis[3-(3-chlorophenyl)acrylamide] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,4-Butanediylbis[3-(3-chlorophényl)acrylamide] [French] [ACD/IUPAC Name]
(2E,2'E)-N,N'-Butane-1,4-diylbis[3-(3-chlorophenyl)acrylamide]
2-Propenamide, N,N'-1,4-butanediylbis[3-(3-chlorophenyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-3-(3-CHLOROPHENYL)-N-{4-[(2E)-3-(3-CHLOROPHENYL)PROP-2-ENAMIDO]BUTYL}PROP-2-ENAMIDE
(2E)-N-{4-[(2E)-3-(3-chlorophenyl)prop-2-enoylamino]butyl}-3-(3-chlorophenyl)prop-2-enamide
(2E,2'E)-N,N'-butane-1,4-diylbis[3-(3-chlorophenyl)prop-2-enamide]
3-(3-Chloro-phenyl)-N-{4-[3-(3-chloro-phenyl)-acryloylamino]-butyl}-acrylamide
MFCD03403285

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

ZINC02751546 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.2±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.72
ACD/KOC (pH 5.5): 4526.94
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.72
ACD/KOC (pH 7.4): 4526.94
Polar Surface Area: 58 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 334.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-014  (Modified Grain method)
    Subcooled liquid VP: 1.77E-011 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):  0.3395
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.726E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6043
   Biowin2 (Non-Linear Model)     :   0.1728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7553  (months      )
   Biowin4 (Primary Survey Model) :   3.3258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0243
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0578
 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):  2.36E-009 Pa (1.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+003 
       Octanol/air (Koa) model:  2.09E+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 =  65.3055 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.6255 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.817 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    :  8.79E+005
      Log Koc:  5.944 

 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 = 2.769 (BCF = 587.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+011  hours   (5.359E+009 days)
    Half-Life from Model Lake : 1.403E+012  hours   (5.846E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00367         3.02         1000       
   Water     7.85            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.94            1.3e+004     0          
     Persistence Time: 3e+003 hr

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