ChemSpider 2D Image | 2,2-Dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}tetrahydro-2H-pyran-4-ol | C15H29NO2

2,2-Dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}tetrahydro-2H-pyran-4-ol

  • Molecular FormulaC15H29NO2
  • Average mass255.396 Da
  • Monoisotopic mass255.219833 Da
  • ChemSpider ID2992692

More details:

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

2,2-Dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}tetrahydro-2H-pyran-4-ol [German] [ACD/IUPAC Name]
2,2-Dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}tetrahydro-2H-pyran-4-ol [ACD/IUPAC Name]
2,2-Diméthyl-4-{[(4-méthylcyclohexyl)amino]méthyl}tétrahydro-2H-pyran-4-ol [French] [ACD/IUPAC Name]
2H-Pyran-4-ol, tetrahydro-2,2-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]- [ACD/Index Name]
1009598-08-6 [RN]
2,2-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]oxan-4-ol

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 370.6±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±6.0 kJ/mol
    Flash Point: 178.0±20.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 74.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.56
    Polar Surface Area: 41 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 38.1±5.0 dyne/cm
    Molar Volume: 251.9±5.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  755.9
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.736E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -9.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0646
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.2059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3359
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8863
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0020 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.53
      Log Koc:  1.353 

 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 = 1.530 (BCF = 33.9)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+008  hours   (7.469E+006 days)
    Half-Life from Model Lake : 1.955E+009  hours   (8.148E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       2.91e-005       1.56         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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