ChemSpider 2D Image | N-(4-Methylphenyl)-4-(tetrahydro-2-furanylcarbonyl)-1-piperazinecarboxamide | C17H23N3O3

N-(4-Methylphenyl)-4-(tetrahydro-2-furanylcarbonyl)-1-piperazinecarboxamide

  • Molecular FormulaC17H23N3O3
  • Average mass317.383 Da
  • Monoisotopic mass317.173950 Da
  • ChemSpider ID2247483

More details:

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

1-Piperazinecarboxamide, N-(4-methylphenyl)-4-[(tetrahydro-2-furanyl)carbonyl]- [ACD/Index Name]
N-(4-Methylphenyl)-4-(tetrahydro-2-furanylcarbonyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-4-(tetrahydro-2-furanylcarbonyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-4-(tétrahydro-2-furanylcarbonyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(Tetrahydro-furan-2-carbonyl)-piperazine-1-carboxylic acid p-tolylamide
831236-41-0 [RN]
MFCD06116542
N-(4-methylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
N-(4-methylphenyl)-4-(tetrahydrofuran-2-ylcarbonyl)piperazine-1-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: 584.6±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: 307.3±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 78.80
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.13
    ACD/KOC (pH 7.4): 78.81
    Polar Surface Area: 62 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 250.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-008 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):  498
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6240.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -15.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5139
   Biowin2 (Non-Linear Model)     :   0.1599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5432
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 17.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  5.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1818 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.4
      Log Koc:  2.270 

 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 = 0.463 (BCF = 2.904)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+014  hours   (1.168E+013 days)
    Half-Life from Model Lake : 3.059E+015  hours   (1.275E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.11e-009       2.46         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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