ChemSpider 2D Image | MFCD02220924 | C22H26N2O4

MFCD02220924

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID1484735

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-(3,4-dimethoxyphenyl)-1-[[(2-methylpropyl)amino]carbonyl]ethenyl]- [ACD/Index Name]
MFCD02220924
N-[(1Z)-1-(3,4-Dimethoxyphenyl)-3-(isobutylamino)-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-1-(3,4-Dimethoxyphenyl)-3-(isobutylamino)-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-1-(3,4-Diméthoxyphényl)-3-(isobutylamino)-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(1Z)-1-(3,4-Dimethoxyphenyl)-3-(isobutylamino)-3-oxoprop-1-en-2-yl]benzamide
N-{(Z)-2-(3,4-dimethoxyphenyl)-1-[(isobutylamino)carbonyl]ethenyl}benzamide
(2Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)-2-(phenylcarbonylamino)prop-2-enamide
(2Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)-2-(phenylformamido)prop-2-enamide
406710-75-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003429.P001 [DBID]
ZINC02322293 [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: 642.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.0±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.89
    ACD/KOC (pH 5.5): 619.98
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.87
    ACD/KOC (pH 7.4): 619.71
    Polar Surface Area: 77 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 335.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  3.95
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.300E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3777
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1513  (months      )
   Biowin4 (Primary Survey Model) :   3.8659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2904
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0206
 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):  1.2E-008 Pa (9.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  250 
       Octanol/air (Koa) model:  938 
   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 =  57.6046 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.672E+004
      Log Koc:  4.223 

 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 = 2.003 (BCF = 100.7)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.531E+010  hours   (2.305E+009 days)
    Half-Life from Model Lake : 6.034E+011  hours   (2.514E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00169         3.33         1000       
   Water     9.27            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.819           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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