ChemSpider 2D Image | (2E)-3-[3-(4-Butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(2-furylmethyl)acrylamide | C28H26N4O3

(2E)-3-[3-(4-Butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(2-furylmethyl)acrylamide

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID1282948
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[3-(4-Butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyan-N-(2-furylmethyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-[3-(4-Butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(2-furylmethyl)acrylamide [ACD/IUPAC Name]
(2E)-3-[3-(4-Butoxyphényl)-1-phényl-1H-pyrazol-4-yl]-2-cyano-N-(2-furylméthyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[3-(4-butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(2-furanylmethyl)-, (2E)- [ACD/Index Name]
(2E)-3-[3-(4-butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
(2E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(2-furylmethyl)prop-2-enamide

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

ZINC01791333 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.7±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3942.70
ACD/KOC (pH 5.5): 13045.56
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3942.21
ACD/KOC (pH 7.4): 13043.93
Polar Surface Area: 93 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 395.2±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-016  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.006801
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26963 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 :   2.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -18.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4110
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0763
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9764
 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):  2.89E-011 Pa (2.17E-013 mm Hg)
  Log Koa (Koawin est  ): 24.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  1.44E+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 = 170.1060 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.082E+006
      Log Koc:  6.489 

 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 = 3.782 (BCF = 6053)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.582E+017  hours   (1.909E+016 days)
    Half-Life from Model Lake : 4.998E+018  hours   (2.083E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       1.14e-007       1.5          1000       
   Water     3.92            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  44.1            8.1e+003     0          
     Persistence Time: 3.16e+003 hr




                    

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