ChemSpider 2D Image | (R)-(1-Methylpiperidin-2-yl)methanol | C7H15NO

(R)-(1-Methylpiperidin-2-yl)methanol

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID745442

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(1-Methylpiperidin-2-yl)methanol
[(2R)-1-Methyl-2-piperidinyl]methanol [German] [ACD/IUPAC Name]
[(2R)-1-Methyl-2-piperidinyl]methanol [ACD/IUPAC Name]
[(2R)-1-Méthyl-2-pipéridinyl]méthanol [French] [ACD/IUPAC Name]
2-Piperidinemethanol, 1-methyl-, (2R)- [ACD/Index Name]
68474-13-5 [RN]
(2R)-1-methyl-2-piperidinemethanol
(2R)-N-Methyl-2-Piperidinemethanol (en)
(R)-(+)-1-Methyl-2-piperidinemethanol
[(2R)-1-methylpiperidin-2-yl]methanol
More...

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

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 189.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±6.0 kJ/mol
    Flash Point: 81.1±0.0 °C
    Index of Refraction: 1.464
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): -2.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 23 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 136.1±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0341  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.719e+005
       log Kow used: 0.35 (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 :   1.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.5172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5452
   Biowin6 (MITI Non-Linear Model):   0.5562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6002
 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):  4.12 Pa (0.0309 mm Hg)
  Log Koa (Koawin est  ): 7.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-007 
       Octanol/air (Koa) model:  7.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.63E-005 
       Mackay model           :  5.82E-005 
       Octanol/air (Koa) model:  0.000587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6446 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.98
      Log Koc:  1.041 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.637E+005  hours   (1.515E+004 days)
    Half-Life from Model Lake : 3.967E+006  hours   (1.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0373          2.26         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 543 hr

    Click to predict properties on the Chemicalize site


    Advertisement