ChemSpider 2D Image | N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide | C23H23N3O3

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID1094585

More details:






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

2-Benzofurancarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3,5,6-trimethyl- [ACD/Index Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-3,5,6-triméthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
622349-16-0 [RN]
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(3,5,6-trimethylbenzo[d]furan-2-yl)carboxamide

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

MLS000096945 [DBID]
MLS000103537 [DBID]
SMR000017355 [DBID]
ZINC01130635 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.58
    ACD/KOC (pH 5.5): 609.47
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.56
    ACD/KOC (pH 7.4): 609.33
    Polar Surface Area: 66 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 299.8±5.0 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) =  3.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  614.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.16E-014  (Modified Grain method)
        Subcooled liquid VP: 3.15E-011 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):  2.416
           log Kow used: 3.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  582.48 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.80E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.519E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.71  (KowWin est)
      Log Kaw used:  -10.809  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.519
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0644
       Biowin2 (Non-Linear Model)     :   0.9759
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0818  (months      )
       Biowin4 (Primary Survey Model) :   3.2906  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1371
       Biowin6 (MITI Non-Linear Model):   0.0024
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4561
     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):  4.2E-009 Pa (3.15E-011 mm Hg)
      Log Koa (Koawin est  ): 14.519
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  714 
           Octanol/air (Koa) model:  81.1 
       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 = 165.9520 E-12 cm3/molecule-sec
          Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.773 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 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    :  6.241E+004
          Log Koc:  4.795 
    
     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 = 2.157 (BCF = 143.4)
           log Kow used: 3.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.041E+009  hours   (1.267E+008 days)
        Half-Life from Model Lake : 3.317E+010  hours   (1.382E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.76  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.53  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       0.0271          1.45         1000       
       Water     12.2            1.44e+003    1000       
       Soil      86              2.88e+003    1000       
       Sediment  1.78            1.3e+004     0          
         Persistence Time: 1.92e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement