ChemSpider 2D Image | N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(benzylamino)-3-oxo-1-propen-2-yl]-4-isobutoxybenzamide | C28H28N2O5

N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(benzylamino)-3-oxo-1-propen-2-yl]-4-isobutoxybenzamide

  • Molecular FormulaC28H28N2O5
  • Average mass472.532 Da
  • Monoisotopic mass472.199829 Da
  • ChemSpider ID875070

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(E)-2-(1,3-benzodioxol-5-yl)-1-[[(phenylmethyl)amino]carbonyl]ethenyl]-4-(2-methylpropoxy)- [ACD/Index Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(benzylamino)-3-oxo-1-propen-2-yl]-4-isobutoxybenzamid [German] [ACD/IUPAC Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(benzylamino)-3-oxo-1-propen-2-yl]-4-isobutoxybenzamide [ACD/IUPAC Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(benzylamino)-3-oxo-1-propén-2-yl]-4-isobutoxybenzamide [French] [ACD/IUPAC Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-isobutoxybenzamide
331463-74-2 [RN]
FRLCCIQQVABZDO-ZVHZXABRSA-N
N-(2-Benzo[1,3]dioxol-5-yl-1-benzylcarbamoyl-vinyl)-4-isobutoxy-benzamide
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36175028 [DBID]
BAS 00335869 [DBID]
ZINC00674499 [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: 751.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.5±3.0 kJ/mol
    Flash Point: 408.2±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 134.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 597.79
    ACD/KOC (pH 5.5): 3381.06
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 597.54
    ACD/KOC (pH 7.4): 3379.66
    Polar Surface Area: 86 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 383.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-016  (Modified Grain method)
    Subcooled liquid VP: 1.76E-013 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):  0.2146
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5082
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9930  (months      )
   Biowin4 (Primary Survey Model) :   3.6394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1799
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9973
 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):  2.35E-011 Pa (1.76E-013 mm Hg)
  Log Koa (Koawin est  ): 16.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+005 
       Octanol/air (Koa) model:  1.41E+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 = 264.1905 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.150 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 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    :  1.001E+004
      Log Koc:  4.001 

 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 = 2.635 (BCF = 431.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+011  hours   (5.802E+009 days)
    Half-Life from Model Lake : 1.519E+012  hours   (6.329E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.0202          0.817        1000       
   Water     12.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  8.04            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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