ChemSpider 2D Image | 2-(1-Piperidinylmethyl)-3-pyridinol | C11H16N2O

2-(1-Piperidinylmethyl)-3-pyridinol

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID87099

More details:

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

2-(1-Piperidinylmethyl)-3-pyridinol [ACD/IUPAC Name]
2-(1-Piperidinylmethyl)-3-pyridinol [German] [ACD/IUPAC Name]
2-(1-Pipéridinylméthyl)-3-pyridinol [French] [ACD/IUPAC Name]
2-(1-piperidinylmethyl)-3-pyridinol|3-HYDROXY-2-(PIPERIDINOMETHYL)-PYRIDINE
2-(Piperidin-1-ylmethyl)pyridin-3-ol
2168-16-3 [RN]
2-Piperidinomethyl-3-hydroxypyridine
3-Pyridinol, 2- (1-piperidinylmethyl)-
3-Pyridinol, 2- (piperidinomethyl)-
3-Pyridinol, 2-(1-piperidinylmethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023732 [DBID]
BRN 0146718 [DBID]
NCGC00013829 [DBID]
NCI60_041664 [DBID]
NCIStruc1_000257 [DBID]
NCIStruc2_000125 [DBID]
NSC 75877 [DBID]
NSC75877 [DBID]
NSC-75877 [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: 362.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 172.7±23.7 °C
Index of Refraction: 1.580
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 68.47
Polar Surface Area: 36 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 167.5±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000258 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):  5.805e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18720 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -10.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4120
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4107
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Koawin est  ): 11.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1382 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7917
      Log Koc:  3.899 

 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 = 0.134 (BCF = 1.36)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+009  hours   (8.17E+007 days)
    Half-Life from Model Lake : 2.139E+010  hours   (8.913E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.3e-006        2.37         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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