ChemSpider 2D Image | N-[(1E)-3-(1-Azepanyl)-1-(3,4-dimethoxyphenyl)-3-oxo-1-propen-2-yl]-2-furamide | C22H26N2O5

N-[(1E)-3-(1-Azepanyl)-1-(3,4-dimethoxyphenyl)-3-oxo-1-propen-2-yl]-2-furamide

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID934720

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxamide, N-[(E)-2-(3,4-dimethoxyphenyl)-1-[(hexahydro-1H-azepin-1-yl)carbonyl]ethenyl]- [ACD/Index Name]
N-[(1E)-3-(1-Azepanyl)-1-(3,4-dimethoxyphenyl)-3-oxo-1-propen-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[(1E)-3-(1-Azepanyl)-1-(3,4-dimethoxyphenyl)-3-oxo-1-propen-2-yl]-2-furamide [ACD/IUPAC Name]
N-[(1E)-3-(1-Azépanyl)-1-(3,4-diméthoxyphényl)-3-oxo-1-propén-2-yl]-2-furamide [French] [ACD/IUPAC Name]
N-[(1E)-3-(Azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-2-furamide
692774-56-4 [RN]
N-[(1E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
N-[1-(1-azepanylcarbonyl)-2-(3,4-dimethoxyphenyl)vinyl]-2-furamide

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

ZINC00818775 [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: 654.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.7±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.20
    ACD/KOC (pH 5.5): 340.48
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.19
    ACD/KOC (pH 7.4): 340.37
    Polar Surface Area: 81 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 330.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  4.799
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2420
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0940  (months      )
   Biowin4 (Primary Survey Model) :   3.8380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4690
 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):  4.47E-008 Pa (3.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.2 
       Octanol/air (Koa) model:  451 
   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 = 109.8881 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.884E+004
      Log Koc:  4.460 

 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 = 1.838 (BCF = 68.8)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+010  hours   (1.831E+009 days)
    Half-Life from Model Lake : 4.793E+011  hours   (1.997E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000571        1.98         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.504           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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