ChemSpider 2D Image | 4-Ethoxypiperidine | C7H15NO

4-Ethoxypiperidine

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID9681316

More details:

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

1122-86-7 [RN]
4-Ethoxy piperidine
4-Ethoxypiperidin [German] [ACD/IUPAC Name]
4-Ethoxypiperidine [ACD/IUPAC Name]
4-Éthoxypipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-ethoxy- [ACD/Index Name]
(3S)-3-Amino-3-(3-hydroxyphenyl)propanoic acid [ACD/IUPAC Name]
4 - Ethoxy - piperidine
4-Ethoxy-piperidine
FS-5206

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

CCRIS 4693 [DBID]
MFCD06247385 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.9±33.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 62.2±14.8 °C
Index of Refraction: 1.451
Molar Refractivity: 37.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 140.4±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.667  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.807e+005
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-007  atm-m3/mole
   Group Method:   1.51E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.2413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.4181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2619
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  80.9 Pa (0.607 mm Hg)
  Log Koa (Koawin est  ): 5.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-008 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-006 
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2712 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.33
      Log Koc:  1.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.407E+004  hours   (1836 days)
    Half-Life from Model Lake : 4.809E+005  hours   (2.004E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.162           2.31         1000       
   Water     40.4            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 443 hr

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