ChemSpider 2D Image | piperidine-4-propanol | C8H17NO

piperidine-4-propanol

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID73532

More details:

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

230-318-7 [EINECS]
3-(4-Piperidinyl)-1-propanol [ACD/IUPAC Name]
3-(4-Piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
3-(4-Pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
3-(piperidin-4-yl)propan-1-ol
4-Piperidinepropanol [ACD/Index Name]
7037-49-2 [RN]
piperidine-4-propanol
??3-(4-piperidyl)-1-propanol
[7037-49-2] [RN]
More...

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

MFCD02178380 [DBID]
BAS 10150520 [DBID]
CCRIS 4693 [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: 235.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±6.0 kJ/mol
    Flash Point: 90.2±10.5 °C
    Index of Refraction: 1.456
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): -2.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 32 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 154.1±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00202 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):  9.079e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7784e+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 :   1.47E-009  atm-m3/mole
   Group Method:   1.65E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9919
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8138  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7201
   Biowin6 (MITI Non-Linear Model):   0.7713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7835
 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):  0.269 Pa (0.00202 mm Hg)
  Log Koa (Koawin est  ): 8.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  5.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000402 
       Mackay model           :  0.00089 
       Octanol/air (Koa) model:  0.00429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7912 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.07
      Log Koc:  1.478 

 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 = 0.165 (BCF = 1.462)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.247E+006  hours   (1.769E+005 days)
    Half-Life from Model Lake : 4.633E+007  hours   (1.93E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00361         2.63         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 613 hr

    Click to predict properties on the Chemicalize site


    Advertisement