ChemSpider 2D Image | Benzyl 3-(2,2-diethoxyethoxy)-1-piperidinecarboxylate | C19H29NO5

Benzyl 3-(2,2-diethoxyethoxy)-1-piperidinecarboxylate

  • Molecular FormulaC19H29NO5
  • Average mass351.437 Da
  • Monoisotopic mass351.204559 Da
  • ChemSpider ID16499162

More details:

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

1-Piperidinecarboxylic acid, 3-(2,2-diethoxyethoxy)-, phenylmethyl ester [ACD/Index Name]
3-(2,2-Diéthoxyéthoxy)-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
3-(2,2-Diethoxy-ethoxy)-piperidine-1-carboxylic acid benzyl e ster
864684-95-7 [RN]
Benzyl 3-(2,2-diethoxyethoxy)-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl-3-(2,2-diethoxyethoxy)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
Phenylmethyl 3-(2,2-diethoxyethoxy)-1-piperidinecarboxylate
1-PIPERIDINECARBOXYLICACID, 3-(2,2-DIETHOXYETHOXY)-, PHENYLMETHYL ESTER
3-(2,2-diethoxyethoxy)-1-piperidinecarboxylic acid (phenylmethyl) ester
3-(2,2-diethoxy-ethoxy)piperidine-1-carboxylic acid benzyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 456.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.9±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.50
ACD/KOC (pH 5.5): 902.90
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.50
ACD/KOC (pH 7.4): 902.90
Polar Surface Area: 57 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 313.3±5.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.38E-006 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):  17.75
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.706E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2542
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1973
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8896
 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):  0.000584 Pa (4.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00514 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0784 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114
      Log Koc:  2.057 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.817E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.209E+010  years  
  Kb Half-Life at pH 7: 1.209E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.585 (BCF = 38.45)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.671E+009  hours   (1.53E+008 days)
    Half-Life from Model Lake : 4.005E+010  hours   (1.669E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       2.82e-006       3.29         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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