ChemSpider 2D Image | 2-Methylundecyl 1-piperidinylacetate | C19H37NO2

2-Methylundecyl 1-piperidinylacetate

  • Molecular FormulaC19H37NO2
  • Average mass311.503 Da
  • Monoisotopic mass311.282440 Da
  • ChemSpider ID2772413

More details:

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

1-Piperidineacetic acid, 2-methylundecyl ester [ACD/Index Name]
1-Pipéridinylacétate de 2-méthylundécyle [French] [ACD/IUPAC Name]
2-Methylundecyl 1-piperidinylacetate [ACD/IUPAC Name]
2-Methylundecyl-1-piperidinylacetat [German] [ACD/IUPAC Name]
2-methylundecyl 2-(piperidin-1-yl)acetate
2-methylundecyl 2-piperidin-1-ylacetate
2-methylundecyl piperidin-1-ylacetate
351335-61-0 [RN]
Piperidin-1-yl-acetic acid 2-methyl-undecyl ester

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 390.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 124.9±12.4 °C
    Index of Refraction: 1.466
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 747.93
    ACD/KOC (pH 5.5): 1297.21
    ACD/LogD (pH 7.4): 6.11
    ACD/BCF (pH 7.4): 23087.64
    ACD/KOC (pH 7.4): 40043.40
    Polar Surface Area: 30 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 337.0±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) =  6.27
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  364.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  113.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.23E-006  (Modified Grain method)
        Subcooled liquid VP: 6.1E-005 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):  0.4745
           log Kow used: 6.27 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2227 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.04E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.109E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.27  (KowWin est)
      Log Kaw used:  -2.782  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.052
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6766
       Biowin2 (Non-Linear Model)     :   0.9077
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5872
       Biowin6 (MITI Non-Linear Model):   0.6355
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0498
     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):  0.00813 Pa (6.1E-005 mm Hg)
      Log Koa (Koawin est  ): 9.052
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000369 
           Octanol/air (Koa) model:  0.000277 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0131 
           Mackay model           :  0.0287 
           Octanol/air (Koa) model:  0.0217 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.4478 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.162 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.382E+004
          Log Koc:  4.642 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.130E-001  L/mol-sec
      Kb Half-Life at pH 8:      25.632  days   
      Kb Half-Life at pH 7:     256.320  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.627 (BCF = 423.5)
           log Kow used: 6.27 (estimated)
     Volatilization from Water:
        Henry LC:  4.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      27.38  hours   (1.141 days)
        Half-Life from Model Lake :      446.7  hours   (18.61 days)
     Removal In Wastewater Treatment:
        Total removal:              93.02  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.23  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0428          2.32         1000       
       Water     3.13            900          1000       
       Soil      33.1            1.8e+003     1000       
       Sediment  63.7            8.1e+003     0          
         Persistence Time: 2.62e+003 hr

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