ChemSpider 2D Image | (1-Ethyl-4-piperidinyl)methanol | C8H17NO

(1-Ethyl-4-piperidinyl)methanol

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID11345937

More details:






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

(1-Ethyl-4-piperidinyl)methanol [ACD/IUPAC Name]
(1-Ethyl-4-piperidinyl)methanol [German] [ACD/IUPAC Name]
(1-Éthyl-4-pipéridinyl)méthanol [French] [ACD/IUPAC Name]
(1-ethylpiperidin-4-yl)methanol
4-Piperidinemethanol, 1-ethyl- [ACD/Index Name]
90226-87-2 [RN]
MFCD08059823 [MDL number]
(1-ethyl-4-piperidyl)methanol
(1-Ethyl-piperidin-4-yl)-methanol
[90226-87-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 210.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.9±6.0 kJ/mol
Flash Point: 80.2±18.5 °C
Index of Refraction: 1.461
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 153.7±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00811  (Modified Grain method)
    Subcooled liquid VP: 0.00984 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):  1.574e+005
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2923e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-009  atm-m3/mole
   Group Method:   7.05E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.710E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.4675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5529
   Biowin6 (MITI Non-Linear Model):   0.5623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5742
 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):  1.31 Pa (0.00984 mm Hg)
  Log Koa (Koawin est  ): 7.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-006 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.26E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8186 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.78
      Log Koc:  1.318 

 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:  7.05E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.939E+005  hours   (4.141E+004 days)
    Half-Life from Model Lake : 1.084E+007  hours   (4.518E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0152          2.4          1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 582 hr




                    

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