ChemSpider 2D Image | 2-[(Adamantan-1-ylmethyl)amino]ethanol | C13H23NO

2-[(Adamantan-1-ylmethyl)amino]ethanol

  • Molecular FormulaC13H23NO
  • Average mass209.328 Da
  • Monoisotopic mass209.177963 Da
  • ChemSpider ID2413776

More details:

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

2-[(Adamantan-1-ylmethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(Adamantan-1-ylmethyl)amino]ethanol [ACD/IUPAC Name]
2-[(Adamantan-1-ylméthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]ethanol
2-{[(adamantan-1-yl)methyl]amino}ethan-1-ol
65738-69-4 [RN]
Ethanol, 2-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]- [ACD/Index Name]
2-(((3r,5r,7r)-adamantan-1-ylmethyl)amino)ethanol
2-((Adamantan-1-ylmethyl)amino)ethanol
2-(1-adamantylmethylamino)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/08839011 [DBID]
BAS 12433222 [DBID]
MFCD01838438 [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: 340.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±6.0 kJ/mol
    Flash Point: 117.1±11.0 °C
    Index of Refraction: 1.542
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.62
    Polar Surface Area: 32 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 194.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  3478
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   2.13E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.6320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.4801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2881
 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):  0.00783 Pa (5.87E-005 mm Hg)
  Log Koa (Koawin est  ): 9.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.0948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8375 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.2
      Log Koc:  2.735 

 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 = 1.157 (BCF = 14.36)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.977E+007  hours   (1.657E+006 days)
    Half-Life from Model Lake : 4.338E+008  hours   (1.808E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.000183        2.38         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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