N-{(1Z)-1-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-[(2-methoxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methylbenzamide

Molecular FormulaC₂₉H₂₈N₄O₃
Average mass480.558 Da
Monoisotopic mass480.216156 Da
ChemSpider ID4666624

- Double-bond stereo

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Names and Synonyms

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

Benzamide, N-[(Z)-2-(1,3-diphenyl-1H-pyrazol-4-yl)-1-[[(2-methoxyethyl)amino]carbonyl]ethenyl]-4-methyl- [ACD/Index Name]

N-{(1Z)-1-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-[(2-methoxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methylbenzamid [German] [ACD/IUPAC Name]

N-{(1Z)-1-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-[(2-methoxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methylbenzamide [ACD/IUPAC Name]

N-{(1Z)-1-(1,3-Diphényl-1H-pyrazol-4-yl)-3-[(2-méthoxyéthyl)amino]-3-oxo-1-propén-2-yl}-4-méthylbenzamide [French] [ACD/IUPAC Name]

N-{(1Z)-1-(1,3-diphenyl-1H-pyrazol-4-yl)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-2-yl}-4-methylbenzamide

(2Z)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-2-[(4-methylphenyl)formamido]prop-2-enamide

(2Z)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-methoxyethyl)-2-[(4-methylphenyl)carbonylamino]prop-2-enamide

384373-02-8 [RN]

N-(2-(1,3-diphenyl-1H-pyrazol-4-yl)-1-{[(2-methoxyethyl)amino]carbonyl}vinyl)-4-methylbenzamide

N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	783.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization:	114.0±3.0 kJ/mol
Flash Point:	427.5±32.9 °C
Index of Refraction:	1.610
Molar Refractivity:	141.8±0.5 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	4.24
ACD/LogD (pH 5.5):	4.06
ACD/BCF (pH 5.5):	713.30
ACD/KOC (pH 5.5):	3836.85
ACD/LogD (pH 7.4):	4.06
ACD/BCF (pH 7.4):	713.04
ACD/KOC (pH 7.4):	3835.42
Polar Surface Area:	85 Å²
Polarizability:	56.2±0.5 10^-24cm³
Surface Tension:	45.7±7.0 dyne/cm
Molar Volume:	409.0±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-018  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  0.1904
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -18.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9025
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9893  (months      )
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1927
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0249
 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):  7.81E-013 Pa (5.86E-015 mm Hg)
  Log Koa (Koawin est  ): 22.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+006 
       Octanol/air (Koa) model:  1.55E+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 =  86.2195 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 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    :  2.91E+005
      Log Koc:  5.464 

 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 = 2.636 (BCF = 432.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+017  hours   (6.443E+015 days)
    Half-Life from Model Lake : 1.687E+018  hours   (7.029E+016 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       1.59e-005       2.43         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site

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N-{(1Z)-1-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-[(2-methoxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methylbenzamide

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