ChemSpider 2D Image | ethyl 1-(3-(4-(benzyloxy)phenoxy)propyl)piperidine-4-carboxylate | C24H31NO4

ethyl 1-(3-(4-(benzyloxy)phenoxy)propyl)piperidine-4-carboxylate

  • Molecular FormulaC24H31NO4
  • Average mass397.507 Da
  • Monoisotopic mass397.225311 Da
  • ChemSpider ID17929370

More details:

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

1-{3-[4-(Benzyloxy)phénoxy]propyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[3-[4-(phenylmethoxy)phenoxy]propyl]-, ethyl ester [ACD/Index Name]
937602-27-2 [RN]
ethyl 1-(3-(4-(benzyloxy)phenoxy)propyl)piperidine-4-carboxylate
Ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{3-[4-(benzyloxy)phenoxy]propyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[937602-27-2] [RN]
ETHYL 1-(3-[4-(BENZYLOXY)PHENOXY]PROPYL)PIPERIDINE-4-CARBOXYLATE
ethyl 1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-4-carboxylate
Ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}-4-piperidine carboxylate
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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: 531.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±30.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 4.98
    ACD/KOC (pH 5.5): 17.49
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 185.68
    ACD/KOC (pH 7.4): 652.70
    Polar Surface Area: 48 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 358.8±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 9.34E-008 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):  0.8384
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19219 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 :   4.34E-012  atm-m3/mole
   Group Method:   6.00E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1119  (months      )
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4866
   Biowin6 (MITI Non-Linear Model):   0.2337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7751
 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):  1.25E-005 Pa (9.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6220 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.691E+005
      Log Koc:  5.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.435 (BCF = 2722)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.946E+008  hours   (8.106E+006 days)
    Half-Life from Model Lake : 2.122E+009  hours   (8.843E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000268        1.79         1000       
   Water     4.61            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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