ChemSpider 2D Image | N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamide | C29H28N4O3

N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamide

  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID2165861

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-1-[[[3-(1H-imidazol-1-yl)propyl]amino]carbonyl]-2-(3-phenoxyphenyl)ethenyl]-4-methyl- [ACD/Index Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamide [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phénoxyphényl)-1-propén-2-yl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
(2Z)-N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methylphenyl)formamido]-3-(3-phenoxyphenyl)prop-2-enamide
(2Z)-N-[3-(IMIDAZOL-1-YL)PROPYL]-2-[(4-METHYLPHENYL)FORMAMIDO]-3-(3-PHENOXYPHENYL)PROP-2-ENAMIDE
373613-82-2 [RN]
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
N-[1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-2-(3-phenoxyphenyl)vinyl]-4-methylbenzamide

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

BIM-0002950.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 812.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 118.1±3.0 kJ/mol
    Flash Point: 445.0±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 142.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 18.33
    ACD/KOC (pH 5.5): 106.30
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 390.98
    ACD/KOC (pH 7.4): 2267.47
    Polar Surface Area: 85 Å2
    Polarizability: 56.3±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 409.9±7.0 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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  773.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-019  (Modified Grain method)
    Subcooled liquid VP: 1.72E-015 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):  0.01012
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2537
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9178  (months      )
   Biowin4 (Primary Survey Model) :   3.5787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7977
 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):  2.29E-013 Pa (1.72E-015 mm Hg)
  Log Koa (Koawin est  ): 20.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+007 
       Octanol/air (Koa) model:  3.39E+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 =  86.8436 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 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    :  1.243E+006
      Log Koc:  6.095 

 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 = 3.785 (BCF = 6095)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+013  hours   (4.571E+011 days)
    Half-Life from Model Lake : 1.197E+014  hours   (4.986E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0268          2.41         1000       
   Water     3.58            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  54              1.3e+004     0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


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