ChemSpider 2D Image | N~1~-[2-(3-Isopropenylphenyl)-2-propanyl]-1,4-piperidinedicarboxamide | C19H27N3O2

N1-[2-(3-Isopropenylphenyl)-2-propanyl]-1,4-piperidinedicarboxamide

  • Molecular FormulaC19H27N3O2
  • Average mass329.437 Da
  • Monoisotopic mass329.210327 Da
  • ChemSpider ID654231

More details:

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

1,4-Piperidinedicarboxamide, N1-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]- [ACD/Index Name]
N1-[2-(3-Isopropenylphenyl)-2-propanyl]-1,4-piperidindicarboxamid [German] [ACD/IUPAC Name]
N1-[2-(3-Isopropenylphenyl)-2-propanyl]-1,4-piperidinedicarboxamide [ACD/IUPAC Name]
N1-[2-(3-Isopropénylphényl)-2-propanyl]-1,4-pipéridinedicarboxamide [French] [ACD/IUPAC Name]
N1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}piperidine-1,4-dicarboxamide
1-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1,4-dicarboxamide
310414-46-1 [RN]
N1-[1-(3-isopropenylphenyl)-1-methylethyl]-1,4-piperidinedicarboxamide
Piperidine-1,4-dicarboxylic acid 4-amide 1-{[1-(3-isopropenyl-phenyl)-1-methyl-ethyl]-amide}

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

BAS 01218195 [DBID]
ZINC00194204 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±30.1 °C
    Index of Refraction: 1.554
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.30
    ACD/KOC (pH 5.5): 942.17
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.30
    ACD/KOC (pH 7.4): 942.17
    Polar Surface Area: 75 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 296.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-011  (Modified Grain method)
    Subcooled liquid VP: 8.13E-009 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):  27
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.85 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 :   6.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.3315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2048  (months      )
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2741
 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):  1.08E-006 Pa (8.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  7.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4916 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.981E+004
      Log Koc:  4.474 

 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 = 1.540 (BCF = 34.65)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+013  hours   (6.399E+011 days)
    Half-Life from Model Lake : 1.675E+014  hours   (6.98E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       5.76e-008       1.23         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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