ChemSpider 2D Image | Ethyl 1-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-piperidinecarboxylate | C21H27NO4

Ethyl 1-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-piperidinecarboxylate

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID2258316

More details:






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

1-[2-Hydroxy-3-(2-naphtyloxy)propyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[2-hydroxy-3-(2-naphthalenyloxy)propyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-[2-hydroxy-3-(2-naphthyloxy)propyl]piperidine-3-carboxylate
Ethyl-1-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
838875-14-2 [RN]
AC1MGI1T
AGN-PC-0642GX
AKOS001414691
AKOS016182801
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 39.70
ACD/KOC (pH 7.4): 307.05
Polar Surface Area: 59 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 306.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  101.4
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.56 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 :   3.24E-015  atm-m3/mole
   Group Method:   7.56E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.581E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -12.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.2700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0322
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  3.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.8701 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.001 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3213
      Log Koc:  3.507 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.129 (BCF = 13.45)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.464E+012  hours   (6.101E+010 days)
    Half-Life from Model Lake : 1.597E+013  hours   (6.655E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       5.94e-006       0.8          1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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