ChemSpider 2D Image | 3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-[1-methyl-5-(1-piperidinylcarbonyl)-1H-pyrazol-4-yl]benzamide | C27H30N4O3

3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-[1-methyl-5-(1-piperidinylcarbonyl)-1H-pyrazol-4-yl]benzamide

  • Molecular FormulaC27H30N4O3
  • Average mass458.552 Da
  • Monoisotopic mass458.231781 Da
  • ChemSpider ID3963254

More details:

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

3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-[1-methyl-5-(1-piperidinylcarbonyl)-1H-pyrazol-4-yl]benzamid [German] [ACD/IUPAC Name]
3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-[1-methyl-5-(1-piperidinylcarbonyl)-1H-pyrazol-4-yl]benzamide [ACD/IUPAC Name]
3-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]-N-[1-méthyl-5-(1-pipéridinylcarbonyl)-1H-pyrazol-4-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]-N-[1-methyl-5-(1-piperidinylcarbonyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
[3-(indan-5-yloxymethyl)phenyl]-N-[1-methyl-5-(piperidylcarbonyl)pyrazol-4-yl]carboxamide
1005694-32-5 [RN]
3-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]benzamide
3-(Indan-5-yloxymethyl)-N-[1-methyl-5-(piperidine-1-carbonyl)-1H-pyrazol-4-yl]-benzamide
3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[1-methyl-5-(piperidin-1-ylcarbonyl)-1H-pyrazol-4-yl]benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 627.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 131.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 596.62
    ACD/KOC (pH 5.5): 3376.31
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.64
    ACD/KOC (pH 7.4): 3376.44
    Polar Surface Area: 76 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 355.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.2405
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2722 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 :   5.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6022
   Biowin2 (Non-Linear Model)     :   0.1751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0687  (months      )
   Biowin4 (Primary Survey Model) :   3.5873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2352
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3017
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 17.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  2.53E+004 
   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 = 494.8002 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.564 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    :  3696
      Log Koc:  3.568 

 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 = 2.670 (BCF = 468)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.2E+011  hours   (9.165E+009 days)
    Half-Life from Model Lake :   2.4E+012  hours   (9.998E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00808         0.427        1000       
   Water     11              1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  8.23            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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