ChemSpider 2D Image | 4-({3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoyl}amino)-N-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-1H-pyrazole-5-carboxamide | C28H30N6O3

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

  • Molecular FormulaC28H30N6O3
  • Average mass498.576 Da
  • Monoisotopic mass498.237946 Da
  • ChemSpider ID12534204

More details:

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

1H-Pyrazole-5-carboxamide, 4-[[3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]benzoyl]amino]-N-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl- [ACD/Index Name]
4-({3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoyl}amino)-N-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-({3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]benzoyl}amino)-N-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-({3-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]benzoyl}amino)-N-(1,5-diméthyl-1H-pyrazol-4-yl)-1-éthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1005691-43-9 [RN]
2-Ethyl-4-[3-(indan-5-yloxymethyl)-benzoylamino]-2H-pyrazole-3-carboxylic acid (1,5-dimethyl-1H-pyrazol-4-yl)-amide
4-[({3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]phenyl}carbonyl)amino]-N-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-1H-pyrazole-5-carboxamide
4-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-2-ethylpyrazole-3-carboxamide
N-(1,5-dimethylpyrazol-4-yl)(1-ethyl-4-{[3-(indan-5-yloxymethyl)phenyl]carbonylamino}pyrazol-5-yl)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: 602.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.4±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 141.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1192.81
    ACD/KOC (pH 5.5): 5542.42
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1193.83
    ACD/KOC (pH 7.4): 5547.19
    Polar Surface Area: 103 Å2
    Polarizability: 56.1±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 379.0±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-018  (Modified Grain method)
    Subcooled liquid VP: 4.82E-015 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):  0.007017
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031831 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -16.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2264
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3044
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8564
 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):  6.43E-013 Pa (4.82E-015 mm Hg)
  Log Koa (Koawin est  ): 22.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E+006 
       Octanol/air (Koa) model:  9.73E+009 
   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 = 209.4455 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.53E+004
      Log Koc:  4.403 

 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 = 3.824 (BCF = 6673)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+015  hours   (1.164E+014 days)
    Half-Life from Model Lake : 3.047E+016  hours   (1.27E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.000253        1.23         1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.2            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

    Click to predict properties on the Chemicalize site


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