ChemSpider 2D Image | 1-(Adamantan-1-yl)-2-(4-morpholinyl)ethanol | C16H27NO2

1-(Adamantan-1-yl)-2-(4-morpholinyl)ethanol

  • Molecular FormulaC16H27NO2
  • Average mass265.391 Da
  • Monoisotopic mass265.204193 Da
  • ChemSpider ID2129307

More details:

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

1-(Adamantan-1-yl)-2-(4-morpholinyl)ethanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-(4-morpholinyl)ethanol [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-(4-morpholinyl)éthanol [French] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-(morpholin-4-yl)ethanol
4-Morpholineethanol, α-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(adamantan-1-yl)-2-(morpholin-4-yl)ethan-1-ol
2-(morpholin-4-yl)-1-(tricyclo[3.3.1.13,7]dec-1-yl)ethanol

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

Enamine_001735 [DBID]
MLS000098965 [DBID]
SMR000060821 [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: 394.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 192.1±22.3 °C
Index of Refraction: 1.556
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 29.25
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 43.36
ACD/KOC (pH 7.4): 484.85
Polar Surface Area: 33 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 231.9±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.74E-006 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):  2811
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9472.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   5.23E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0434
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3013
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9191
 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):  0.000499 Pa (3.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  0.049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2242 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.3
      Log Koc:  2.377 

 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 = 0.965 (BCF = 9.23)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.824E+010  hours   (7.599E+008 days)
    Half-Life from Model Lake :  1.99E+011  hours   (8.29E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       5.92e-007       1.42         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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