ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide | C25H27N3O5

N-(1,3-Benzodioxol-5-yl)-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide

  • Molecular FormulaC25H27N3O5
  • Average mass449.499 Da
  • Monoisotopic mass449.195068 Da
  • ChemSpider ID4997972

More details:

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

4-Piperidinecarboxamide, N-1,3-benzodioxol-5-yl-1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-1-{[1-(4-méthylphényl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-piperidine-4-carboxylic acid benzo[1,3]dioxol-5-ylamide
887673-97-4 [RN]
MFCD07790657
N-(1,3-benzodioxol-5-yl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
N-(1,3-benzodioxol-5-yl)-1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}piperidine-4-carboxamide
N-1,3-benzodioxol-5-yl-1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}piperidine-4-carboxamide

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

ASN 13781590 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 778.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.3±3.0 kJ/mol
    Flash Point: 424.6±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 120.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.47
    ACD/KOC (pH 5.5): 456.71
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.47
    ACD/KOC (pH 7.4): 456.73
    Polar Surface Area: 88 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 331.3±3.0 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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-016  (Modified Grain method)
    Subcooled liquid VP: 4.59E-013 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):  58.73
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54317 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 :   6.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.129E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -16.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5239
   Biowin2 (Non-Linear Model)     :   0.1705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   3.7275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1173
 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):  6.12E-011 Pa (4.59E-013 mm Hg)
  Log Koa (Koawin est  ): 16.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+004 
       Octanol/air (Koa) model:  1.18E+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 = 291.0784 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.457 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  2987
      Log Koc:  3.475 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+015  hours   (7.909E+013 days)
    Half-Life from Model Lake : 2.071E+016  hours   (8.627E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.27e-005       0.756        1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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