ChemSpider 2D Image | Methyl 1-benzyl-4-piperidinecarboxylate | C14H19NO2

Methyl 1-benzyl-4-piperidinecarboxylate

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID9611086

More details:






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

10315-06-7 [RN]
1-Benzyl-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(phenylmethyl)-, methyl ester [ACD/Index Name]
Methyl 1-benzyl-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl 1-benzylpiperidine-4-carboxylate
Methyl-1-benzyl-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[10315-06-7]
1-(Phenylmethyl)-4-piperidinecarboxylic acid methyl ester
'10315-06-7
1-BENZYL PIPERIDINE-4-CARBOXYLICACID METHYL ESTER
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-07274]
      Colorless Liquid Novochemy [NC-07274]
    • Safety:

      20/21/36/37/39 Novochemy [NC-07274]
      36/37/38 Novochemy [NC-07274]
      GHS02; GHS07; GHS09 Novochemy [NC-07274]
      H332; H403 Novochemy [NC-07274]
      IRRITANT Matrix Scientific 074834
      Irritant/Keep Cold SynQuest 4H23-1-Z4, 63326
      P301+P310; P337+P313 Novochemy [NC-07274]
      Warning Novochemy [NC-07274]
      Xn Novochemy [NC-07274]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 310.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 108.4±16.8 °C
Index of Refraction: 1.538
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 9.33
ACD/KOC (pH 7.4): 117.33
Polar Surface Area: 30 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 213.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000579 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):  1883
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1689.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3541
   Biowin6 (MITI Non-Linear Model):   0.2157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8534
 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):  0.0772 Pa (0.000579 mm Hg)
  Log Koa (Koawin est  ): 9.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8529 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2244
      Log Koc:  3.351 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.282 (BCF = 19.16)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+005  hours   (5147 days)
    Half-Life from Model Lake : 1.348E+006  hours   (5.615E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0394          2.45         1000       
   Water     17.7            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement