ChemSpider 2D Image | 4-({3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoyl}amino)-1-ethyl-N-phenyl-1H-pyrazole-3-carboxamide | C29H28N4O3


  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID3963410

More details:

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

1H-Pyrazole-3-carboxamide, 4-[[3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]benzoyl]amino]-1-ethyl-N-phenyl- [ACD/Index Name]
4-({3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoyl}amino)-1-ethyl-N-phenyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-({3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoyl}amino)-1-ethyl-N-phenyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-({3-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]benzoyl}amino)-1-éthyl-N-phényl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1005696-16-1 [RN]
1-Ethyl-4-[3-(indan-5-yloxymethyl)-benzoylamino]-1H-pyrazole-3-carboxylic acid phenylamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.1±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 139.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2377.98
    ACD/KOC (pH 5.5): 9084.15
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2377.51
    ACD/KOC (pH 7.4): 9082.37
    Polar Surface Area: 85 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 381.4±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) =  5.78
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  733.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  321.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.57E-018  (Modified Grain method)
        Subcooled liquid VP: 2.12E-014 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):  0.01107
           log Kow used: 5.78 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0061572 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.40E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.466E-016 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.78  (KowWin est)
      Log Kaw used:  -13.464  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.244
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7198
       Biowin2 (Non-Linear Model)     :   0.4842
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0421  (months      )
       Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3088
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9346
     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):  2.83E-012 Pa (2.12E-014 mm Hg)
      Log Koa (Koawin est  ): 19.244
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.06E+006 
           Octanol/air (Koa) model:  4.31E+006 
       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 = 467.1060 E-12 cm3/molecule-sec
          Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.487 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
          Half-Life =     0.100 Days (at 7E11 mol/cm3)
          Half-Life =      2.403 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    :  2.239E+004
          Log Koc:  4.350 
     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 = 3.750 (BCF = 5618)
           log Kow used: 5.78 (estimated)
     Volatilization from Water:
        Henry LC:  8.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.528E+012  hours   (6.367E+010 days)
        Half-Life from Model Lake : 1.667E+013  hours   (6.945E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              90.94  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.18  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       0.006           0.447        1000       
       Water     3.86            1.44e+003    1000       
       Soil      41.5            2.88e+003    1000       
       Sediment  54.6            1.3e+004     0          
         Persistence Time: 3.44e+003 hr

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