ChemSpider 2D Image | (2E)-N,3-Bis(3,4-dimethoxyphenyl)acrylamide | C19H21NO5

(2E)-N,3-Bis(3,4-dimethoxyphenyl)acrylamide

  • Molecular FormulaC19H21NO5
  • Average mass343.374 Da
  • Monoisotopic mass343.141968 Da
  • ChemSpider ID679720

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N,3-Bis(3,4-dimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N,3-Bis(3,4-dimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N,3-Bis(3,4-diméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N,3-bis(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
(2E)-N,3-bis(3,4-dimethoxyphenyl)prop-2-enamide
(E)-N,3-bis(3,4-dimethoxyphenyl)prop-2-enamide
1472103-67-5 [RN]
2-Propenamide, N,3-bis(3,4-dimethoxyphenyl)- [ACD/Index Name]
MFCD01187519
More...

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

AG-205/37023041 [DBID]
BIM-0043826.P001 [DBID]
ZINC00268184 [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: 543.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.33
    ACD/KOC (pH 5.5): 767.61
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.33
    ACD/KOC (pH 7.4): 767.61
    Polar Surface Area: 66 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 287.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 2.76E-008 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):  63.81
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3219
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1537  (months      )
   Biowin4 (Primary Survey Model) :   3.8662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6615
   Biowin6 (MITI Non-Linear Model):   0.4121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0576
 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):  3.68E-006 Pa (2.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0584 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.7184 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+004
      Log Koc:  4.185 

 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 = 1.128 (BCF = 13.42)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.095E+011  hours   (2.54E+010 days)
    Half-Life from Model Lake : 6.649E+012  hours   (2.771E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       4.95e-007       1.1          1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement