ChemSpider 2D Image | (2E)-2-Cyano-3-[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-methoxypropyl)acrylamide | C27H30N4O3

(2E)-2-Cyano-3-[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-methoxypropyl)acrylamide

  • Molecular FormulaC27H30N4O3
  • Average mass458.552 Da
  • Monoisotopic mass458.231781 Da
  • ChemSpider ID1291456

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-methoxypropyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-methoxypropyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-[3-(4-isopropoxy-3-méthylphényl)-1-phényl-1H-pyrazol-4-yl]-N-(3-méthoxypropyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-(3-methoxypropyl)-3-[3-[3-methyl-4-(1-methylethoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-(3-methoxypropyl)-3-{3-[3-methyl-4-(methylethoxy)phenyl]-1-phenylpyrazol-4-yl}prop-2-enamide
(2E)-2-cyano-N-(3-methoxypropyl)-3-{3-[3-methyl-4-(propan-2-yloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}prop-2-enamide
(E)-2-cyano-N-(3-methoxypropyl)-3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
378219-06-8 [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: 677.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.5±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 134.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2052.70
    ACD/KOC (pH 5.5): 8176.33
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2052.66
    ACD/KOC (pH 7.4): 8176.17
    Polar Surface Area: 89 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 405.0±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-015  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  0.04296
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.239 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 :   5.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -19.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0137
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9296  (months      )
   Biowin4 (Primary Survey Model) :   3.3301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0367
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2236
 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):  1.27E-010 Pa (9.56E-013 mm Hg)
  Log Koa (Koawin est  ): 24.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+004 
       Octanol/air (Koa) model:  8.91E+011 
   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 =  85.6381 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 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    :  6.687E+004
      Log Koc:  4.825 

 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 = 3.106 (BCF = 1276)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+018  hours   (8.899E+016 days)
    Half-Life from Model Lake :  2.33E+019  hours   (9.708E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.67e-009       2.96         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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