ChemSpider 2D Image | 2-(1-piperidinylmethyl)Benzenemethanol | C13H19NO

2-(1-piperidinylmethyl)Benzenemethanol

  • Molecular FormulaC13H19NO
  • Average mass205.296 Da
  • Monoisotopic mass205.146667 Da
  • ChemSpider ID603948

More details:

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

(2-(Piperidin-1-ylmethyl)phenyl)methanol
[2-(1-Piperidinylmethyl)phenyl]methanol [German] [ACD/IUPAC Name]
[2-(1-Piperidinylmethyl)phenyl]methanol [ACD/IUPAC Name]
[2-(1-Pipéridinylméthyl)phényl]méthanol [French] [ACD/IUPAC Name]
2-(1-piperidinylmethyl)Benzenemethanol
91271-61-3 [RN]
Benzenemethanol, 2-(1-piperidinylmethyl)- [ACD/Index Name]
(2-((piperidin-1-yl)methyl)phenyl)methanol
(2-(Piperidin-1-ylmethyl)phenyl) methanol
(2-(piperidinomethyl)phenyl)methanol
More...

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

AN-329/15537614 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_006271 [DBID]
MFCD03130862 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 319.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 146.5±21.0 °C
    Index of Refraction: 1.570
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.98
    Polar Surface Area: 23 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 189.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-006  (Modified Grain method)
    Subcooled liquid VP: 1.62E-005 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):  5646
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6033
   Biowin2 (Non-Linear Model)     :   0.2666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1978
   Biowin6 (MITI Non-Linear Model):   0.1391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1025
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6052 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462.7
      Log Koc:  2.665 

 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 = 0.336 (BCF = 2.168)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.82E+006  hours   (2.842E+005 days)
    Half-Life from Model Lake :  7.44E+007  hours   (3.1E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00116         2.34         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement