ChemSpider 2D Image | TN2414500 | C8H17NO

TN2414500

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID59423

More details:

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

1-(3-Hydroxypropyl)piperidine
104-58-5 [RN]
1-Piperidinepropanol [ACD/Index Name]
1-Propanol, 3-piperidino-
203-216-5 [EINECS]
3-(1-Piperidino)propanol
3-(1-Piperidinyl)-1-propanol [ACD/IUPAC Name]
3-(1-Piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
3-(1-Pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
3-(piperidin-1-yl)propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023781 [DBID]
152935_ALDRICH [DBID]
BRN 0001275 [DBID]
CCRIS 4693 [DBID]
NSC66531 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 237.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±6.0 kJ/mol
    Flash Point: 105.6±21.3 °C
    Index of Refraction: 1.477
    Molar Refractivity: 42.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): -2.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.40
    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: 35.6±3.0 dyne/cm
    Molar Volume: 149.1±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00543  (Modified Grain method)
    Subcooled liquid VP: 0.00711 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):  1.362e+005
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0767e+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:   5.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.514E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.923
      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)    :   0.6092
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6281
 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):  0.948 Pa (0.00711 mm Hg)
  Log Koa (Koawin est  ): 7.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  2.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.00164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8651 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.59
      Log Koc:  1.354 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.194E+006  hours   (4.974E+004 days)
    Half-Life from Model Lake : 1.302E+007  hours   (5.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0127          2.38         1000       
   Water     35.6            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 589 hr

    Click to predict properties on the Chemicalize site


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