ChemSpider 2D Image | 1-(3,5-Dimethyl-1-piperidinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol | C19H37NO2

1-(3,5-Dimethyl-1-piperidinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol

  • Molecular FormulaC19H37NO2
  • Average mass311.503 Da
  • Monoisotopic mass311.282440 Da
  • ChemSpider ID3614556

More details:

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

1-(3,5-Dimethyl-1-piperidinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1-piperidinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol [ACD/IUPAC Name]
1-(3,5-Diméthyl-1-pipéridinyl)-3-[(3,3,5-triméthylcyclohexyl)oxy]-2-propanol [French] [ACD/IUPAC Name]
1-(3,5-dimethylpiperidin-1-yl)-3-[(3,3,5-trimethylcyclohexyl)oxy]propan-2-ol
1-Piperidineethanol, 3,5-dimethyl-α-[[(3,3,5-trimethylcyclohexyl)oxy]methyl]- [ACD/Index Name]

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

AF-399/13927455 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 406.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 199.6±24.6 °C
Index of Refraction: 1.498
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.96
ACD/KOC (pH 5.5): 27.44
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 310.73
ACD/KOC (pH 7.4): 856.33
Polar Surface Area: 33 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 317.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.76E-007 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):  16.26
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0214
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.0766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1491
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7715
 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):  0.00013 Pa (9.76E-007 mm Hg)
  Log Koa (Koawin est  ): 12.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6698 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  808.6
      Log Koc:  2.908 

 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 = 2.743 (BCF = 553.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.556E+007  hours   (2.315E+006 days)
    Half-Life from Model Lake : 6.061E+008  hours   (2.525E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00016         1.73         1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.14            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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