ChemSpider 2D Image | (2Z)-3-[3-(4-Butoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-cyclohexylacrylamide | C30H34N4O2

(2Z)-3-[3-(4-Butoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-cyclohexylacrylamide

  • Molecular FormulaC30H34N4O2
  • Average mass482.617 Da
  • Monoisotopic mass482.268188 Da
  • ChemSpider ID12234568

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[3-(4-Butoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyan-N-cyclohexylacrylamid [German] [ACD/IUPAC Name]
(2Z)-3-[3-(4-Butoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-cyclohexylacrylamide [ACD/IUPAC Name]
(2Z)-3-[3-(4-Butoxy-2-méthylphényl)-1-phényl-1H-pyrazol-4-yl]-2-cyano-N-cyclohexylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[3-(4-butoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-cyclohexyl-, (2Z)- [ACD/Index Name]
(2Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
(2Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
956775-74-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.0±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 144.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21117.81
ACD/KOC (pH 5.5): 43368.04
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21117.30
ACD/KOC (pH 7.4): 43367.00
Polar Surface Area: 80 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 419.9±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.0001757
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -17.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4580
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1834  (months      )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0512
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5197
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 25.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  3.18E+012 
   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 = 109.6177 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  1.022E+006
      Log Koc:  6.009 

 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 = 4.043 (BCF = 1.103e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+016  hours   (7.812E+014 days)
    Half-Life from Model Lake : 2.045E+017  hours   (8.523E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       2.88e-006       2.32         1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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