ChemSpider 2D Image | 1-Benzyl-3-piperidinol | C12H17NO

1-Benzyl-3-piperidinol

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID77363

More details:

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

1-(Phenylmethyl)-3-piperidinol
14813-01-5 [RN]
1-Benzyl-3-hydroxypiperidine
1-Benzyl-3-piperidinol [ACD/IUPAC Name]
1-Benzyl-3-piperidinol [German] [ACD/IUPAC Name]
1-Benzyl-3-pipéridinol [French] [ACD/IUPAC Name]
238-881-0 [EINECS]
3-Piperidinol, 1-(phenylmethyl)- [ACD/Index Name]
MFCD00023734 [MDL number]
N-Benzyl-3-hydroxypiperidine
More...

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

653446_ALDRICH [DBID]
CCRIS 4693 [DBID]
ChemDiv3_003156 [DBID]
MLS000532403 [DBID]
NSC111182 [DBID]
SDCCGMLS-0065815.P001 [DBID]
SMR000137361 [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: 296.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 96.3±19.5 °C
Index of Refraction: 1.578
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 23 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 172.8±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  2.256e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7380
   Biowin2 (Non-Linear Model)     :   0.7284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2961
   Biowin6 (MITI Non-Linear Model):   0.1767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8129
 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):  0.00864 Pa (6.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.00201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1380 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.6
      Log Koc:  2.370 

 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 = 0.508 (BCF = 3.222)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+006  hours   (3.04E+005 days)
    Half-Life from Model Lake : 7.958E+007  hours   (3.316E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00125         2.25         1000       
   Water     31.6            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement