ChemSpider 2D Image | N-(2-{4,5-Dimethoxy-2-[(2E)-3-(2,3,4-trimethoxyphenyl)-2-propenoyl]phenyl}ethyl)acetamide | C24H29NO7

N-(2-{4,5-Dimethoxy-2-[(2E)-3-(2,3,4-trimethoxyphenyl)-2-propenoyl]phenyl}ethyl)acetamide

  • Molecular FormulaC24H29NO7
  • Average mass443.490 Da
  • Monoisotopic mass443.194397 Da
  • ChemSpider ID4748118

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[2-[4,5-dimethoxy-2-[(2E)-1-oxo-3-(2,3,4-trimethoxyphenyl)-2-propen-1-yl]phenyl]ethyl]- [ACD/Index Name]
N-(2-{4,5-Dimethoxy-2-[(2E)-3-(2,3,4-trimethoxyphenyl)-2-propenoyl]phenyl}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-{4,5-Dimethoxy-2-[(2E)-3-(2,3,4-trimethoxyphenyl)-2-propenoyl]phenyl}ethyl)acetamide [ACD/IUPAC Name]
N-(2-{4,5-Diméthoxy-2-[(2E)-3-(2,3,4-triméthoxyphényl)-2-propenoyl]phényl}éthyl)acétamide [French] [ACD/IUPAC Name]
858747-12-3 [RN]
N-[2-[4,5-dimethoxy-2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]ethyl]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 680.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.4±31.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 122.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.78
    ACD/KOC (pH 5.5): 512.02
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.78
    ACD/KOC (pH 7.4): 512.02
    Polar Surface Area: 92 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 381.6±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-010 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):  16.99
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4292 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -17.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4676
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7770  (months      )
   Biowin4 (Primary Survey Model) :   3.7082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6547
   Biowin6 (MITI Non-Linear Model):   0.2717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3356
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 19.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  1.53E+007 
   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 = 235.3490 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 238.0090 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.539 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.177E+005
      Log Koc:  5.338 

 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 = 0.249 (BCF = 1.774)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+016  hours   (6.265E+014 days)
    Half-Life from Model Lake :  1.64E+017  hours   (6.835E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       6.83e-009       1.05         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement