ChemSpider 2D Image | Methyl 4-(1-piperidinyl)benzoate | C13H17NO2

Methyl 4-(1-piperidinyl)benzoate

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID17929245

More details:

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

10338-58-6 [RN]
4-(1-Pipéridinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-piperidinyl)-, methyl ester [ACD/Index Name]
Methyl 4-(1-piperidinyl)benzoate [ACD/IUPAC Name]
methyl 4-(piperidin-1-yl)benzoate
Methyl-4-(1-piperidinyl)benzoat [German] [ACD/IUPAC Name]
(4-formylphenyl) propanoate
[10338-58-6] [RN]
1-[4-(Methoxycarbonyl)phenyl]piperidine
4-Formylphenyl propionate [ACD/IUPAC Name]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 354.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 137.7±14.0 °C
    Index of Refraction: 1.542
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.81
    ACD/KOC (pH 5.5): 1435.53
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 184.80
    ACD/KOC (pH 7.4): 1459.09
    Polar Surface Area: 30 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 199.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.00097 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):  21.27
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6121
   Biowin2 (Non-Linear Model)     :   0.8521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.3739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1283
 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):  0.129 Pa (0.00097 mm Hg)
  Log Koa (Koawin est  ): 8.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  6.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000837 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.00483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9095 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276.2
      Log Koc:  2.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.224E-004  L/mol-sec
  Kb Half-Life at pH 8:      30.401  years  
  Kb Half-Life at pH 7:     304.013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.197 (BCF = 157.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1525  hours   (63.55 days)
    Half-Life from Model Lake : 1.676E+004  hours   (698.5 days)

 Removal In Wastewater Treatment:
    Total removal:              20.44  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           3.52         1000       
   Water     17.4            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement