ChemSpider 2D Image | MFCD00525729 | C32H26N4O2

MFCD00525729

  • Molecular FormulaC32H26N4O2
  • Average mass498.574 Da
  • Monoisotopic mass498.205566 Da
  • ChemSpider ID1311606

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-(1,3-diphenyl-1H-pyrazol-4-yl)-1-[[(phenylmethyl)amino]carbonyl]ethenyl]- [ACD/Index Name]
MFCD00525729
N-[(1Z)-3-(Benzylamino)-1-(1,3-diphenyl-1H-pyrazol-4-yl)-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-(Benzylamino)-1-(1,3-diphenyl-1H-pyrazol-4-yl)-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-3-(Benzylamino)-1-(1,3-diphényl-1H-pyrazol-4-yl)-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(Z)-1-[(benzylamino)carbonyl]-2-(1,3-diphenyl-1H-pyrazol-4-yl)ethenyl]benzamide
N1-[1-[(benzylamino)carbonyl]-2-(1,3-diphenyl-1H-pyrazol-4-yl)vinyl]benzamide
(2Z)-3-(1,3-diphenylpyrazol-4-yl)-2-(phenylcarbonylamino)-N-benzylprop-2-enamide
52247-47-9 [RN]
N-(1-BENZYLCARBAMOYL-2-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-VINYL)-BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36534038 [DBID]
BAS 00572551 [DBID]
ZINC01909211 [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: 814.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 446.5±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 152.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4356.88
ACD/KOC (pH 5.5): 14012.46
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4353.89
ACD/KOC (pH 7.4): 14002.83
Polar Surface Area: 76 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 423.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-019  (Modified Grain method)
    Subcooled liquid VP: 5.66E-016 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):  0.008693
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.603E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -17.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4428
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0770  (months      )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3948
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5118
 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):  7.55E-014 Pa (5.66E-016 mm Hg)
  Log Koa (Koawin est  ): 23.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+007 
       Octanol/air (Koa) model:  9.04E+010 
   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 =  70.6549 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.817 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    :  2.117E+007
      Log Koc:  7.326 

 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 = 3.740 (BCF = 5501)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.344E+016  hours   (1.393E+015 days)
    Half-Life from Model Lake : 3.648E+017  hours   (1.52E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.000542        2.84         1000       
   Water     3.06            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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