ChemSpider 2D Image | MFCD01458300 | C23H24N4O2

MFCD01458300

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID2148210

  • 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-phenylethenyl]-4-methyl- [ACD/Index Name]
MFCD01458300
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-phenyl-1-propen-2-yl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-phenyl-1-propen-2-yl]-4-methylbenzamide [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-phényl-1-propén-2-yl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-[(Z)-1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-2-phenylethenyl]-4-methylbenzamide
(2Z)-N-[3-(1H-IMIDAZOL-1-YL)PROPYL]-2-[(4-METHYLPHENYL)FORMAMIDO]-3-PHENYLPROP-2-ENAMIDE
(2Z)-N-[3-(IMIDAZOL-1-YL)PROPYL]-2-[(4-METHYLPHENYL)FORMAMIDO]-3-PHENYLPROP-2-ENAMIDE
312935-43-6 [RN]
N-(1-(3-IMIDAZOL-1-YL-PROPYLCARBAMOYL)-2-PHENYL-VINYL)-4-METHYL-BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01150860 [DBID]
ZINC04892186 [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: 749.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.2±3.0 kJ/mol
    Flash Point: 407.0±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 17.37
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 31.14
    ACD/KOC (pH 7.4): 370.72
    Polar Surface Area: 76 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 335.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-016  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  2.183
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -12.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1657
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.6345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1042
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5940
 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):  8.96E-011 Pa (6.72E-013 mm Hg)
  Log Koa (Koawin est  ): 16.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  6.61E+003 
   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 =  79.1304 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.622 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    :  8.008E+004
      Log Koc:  4.904 

 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 = 2.202 (BCF = 159.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+011  hours   (8.987E+009 days)
    Half-Life from Model Lake : 2.353E+012  hours   (9.804E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0337          2.6          1000       
   Water     11.1            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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