ChemSpider 2D Image | (2E)-2-Cyano-3-[5-(4-methylphenyl)-2-furyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acrylamide | C25H20N4O2

(2E)-2-Cyano-3-[5-(4-methylphenyl)-2-furyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acrylamide

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID1269450
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-3-[5-(4-methylphenyl)-2-furyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-[5-(4-methylphenyl)-2-furyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-[5-(4-méthylphényl)-2-furyl]-N-(3-méthyl-1-phényl-1H-pyrazol-5-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[5-(4-methylphenyl)-2-furanyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-[5-(4-methylphenyl)(2-furyl)]-N-(3-methyl-1-phenylpyrazol-5-yl)prop-2-enamide
(2E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)prop-2-enamide
(2E)-2-CYANO-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-3-[5-(4-METHYLPHENYL)FURAN-2-YL]PROP-2-ENAMIDE
(2E)-2-CYANO-N-(5-METHYL-2-PHENYLPYRAZOL-3-YL)-3-[5-(4-METHYLPHENYL)FURAN-2-YL]PROP-2-ENAMIDE
(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
(E)-2-cyano-N-(5-methyl-2-phenyl-pyrazol-3-yl)-3-[5-(p-tolyl)-2-furyl]acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2479/0105311 [DBID]
BAS 01910469 [DBID]
MLS000568352 [DBID]
SMR000177219 [DBID]
ZINC01746594 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5338.25
ACD/KOC (pH 5.5): 16205.39
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5334.44
ACD/KOC (pH 7.4): 16193.85
Polar Surface Area: 84 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 339.7±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-015  (Modified Grain method)
    Subcooled liquid VP: 3.83E-012 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):  0.03273
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8649 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 :   7.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.999E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -17.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3077
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1170
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4758
 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):  5.11E-010 Pa (3.83E-012 mm Hg)
  Log Koa (Koawin est  ): 22.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+003 
       Octanol/air (Koa) model:  2.24E+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 = 205.1384 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  2.183E+005
      Log Koc:  5.339 

 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 = 3.496 (BCF = 3132)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+016  hours   (6.53E+014 days)
    Half-Life from Model Lake :  1.71E+017  hours   (7.124E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       1.15e-007       1.25         1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 4.2e+003 hr




                    

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