ChemSpider 2D Image | 4-(Aminomethyl)-1-piperidineethanol | C8H18N2O

4-(Aminomethyl)-1-piperidineethanol

  • Molecular FormulaC8H18N2O
  • Average mass158.241 Da
  • Monoisotopic mass158.141907 Da
  • ChemSpider ID5658601

More details:

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

1-Piperidineethanol, 4-(aminomethyl)- [ACD/Index Name]
2-(4-(aminomethyl)piperidin-1-yl)ethan-1-ol
2-(4-Aminomethyl-piperidin-1-yl)-ethanol
2-[4-(Aminomethyl)-1-piperidinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(Aminomethyl)-1-piperidinyl]ethanol [ACD/IUPAC Name]
2-[4-(Aminométhyl)-1-pipéridinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(aminomethyl)piperidin-1-yl]ethan-1-ol
2-[4-(aminomethyl)piperidin-1-yl]ethanol
21168-72-9 [RN]
4-(Aminomethyl)-1-piperidineethanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 273.3±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±6.0 kJ/mol
    Flash Point: 119.1±19.0 °C
    Index of Refraction: 1.493
    Molar Refractivity: 45.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.06
    ACD/LogD (pH 5.5): -4.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 157.3±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000223  (Modified Grain method)
    Subcooled liquid VP: 0.000574 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):  1e+006
       log Kow used: -0.63 (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 :   2.50E-013  atm-m3/mole
   Group Method:   1.44E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.643E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7795
   Biowin2 (Non-Linear Model)     :   0.6827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5906
   Biowin6 (MITI Non-Linear Model):   0.4856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2914
 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):  0.0765 Pa (0.000574 mm Hg)
  Log Koa (Koawin est  ): 10.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  0.00564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3332 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.8
      Log Koc:  1.459 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.115E+010  hours   (2.131E+009 days)
    Half-Life from Model Lake :  5.58E+011  hours   (2.325E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.39e-007       1.83         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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