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

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

  • 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]
(1-ethyl-4-{[3-(indan-5-yloxymethyl)phenyl]carbonylamino}pyrazol-3-yl)-N-benzamide
1005696-16-1 [RN]
1-Ethyl-4-[3-(indan-5-yloxymethyl)-benzoylamino]-1H-pyrazole-3-carboxylic acid phenylamide
4-[({3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]phenyl}carbonyl)amino]-1-ethyl-N-phenyl-1H-pyrazole-3-carboxamide
4-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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