ChemSpider 2D Image | (2E)-2,3-Diphenyl-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]acrylamide | C25H21N3O

(2E)-2,3-Diphenyl-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]acrylamide

  • Molecular FormulaC25H21N3O
  • Average mass379.454 Da
  • Monoisotopic mass379.168457 Da
  • ChemSpider ID1035446

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2,3-Diphenyl-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2,3-Diphenyl-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-2,3-Diphényl-N-[4-(1H-pyrazol-1-ylméthyl)phényl]acrylamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-(phenylmethylene)-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]-, (αE)- [ACD/Index Name]
(2E)-2,3-diphenyl-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]prop-2-enamide
(2E)-2,3-diphenyl-N-[4-(pyrazolylmethyl)phenyl]prop-2-enamide
2,3-Diphenyl-N-(4-pyrazol-1-ylmethyl-phenyl)-acrylamide
2,3-Diphenyl-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]acrylamide [ACD/IUPAC Name]

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

AK-968/41922231 [DBID]
ZINC01012094 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8239.56
ACD/KOC (pH 5.5): 22107.87
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8242.66
ACD/KOC (pH 7.4): 22116.19
Polar Surface Area: 47 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 338.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.1581
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -12.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0332
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1999
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9986
 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):  3.64E-008 Pa (2.73E-010 mm Hg)
  Log Koa (Koawin est  ): 17.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.4 
       Octanol/air (Koa) model:  1.15E+005 
   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 = 122.9862 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  4.581E+005
      Log Koc:  5.661 

 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 = 3.280 (BCF = 1904)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+011  hours   (6.172E+009 days)
    Half-Life from Model Lake : 1.616E+012  hours   (6.733E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000238        0.717        1000       
   Water     7.29            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 2.37e+003 hr

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