ChemSpider 2D Image | 2-(Aminomethyl)-2-adamantanol | C11H19NO

2-(Aminomethyl)-2-adamantanol

  • Molecular FormulaC11H19NO
  • Average mass181.275 Da
  • Monoisotopic mass181.146667 Da
  • ChemSpider ID252718

More details:

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

2-(Aminomethyl)-2-adamantanol [German] [ACD/IUPAC Name]
2-(Aminomethyl)-2-adamantanol [ACD/IUPAC Name]
2-(Aminométhyl)-2-adamantanol [French] [ACD/IUPAC Name]
2-(aminomethyl)adamantan-2-ol
24779-98-4 [RN]
Tricyclo[3.3.1.13,7]decan-2-ol, 2-(aminomethyl)- [ACD/Index Name]
(1R,3S,5r,7r)-2-(aminomethyl)adamantan-2-ol
28529-71-7 [RN]
2-aminomethyl-2-adamantanol
2-Aminomethyl-adamantan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01837514 [DBID]
NSC145166 [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: 299.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±6.0 kJ/mol
    Flash Point: 135.0±19.8 °C
    Index of Refraction: 1.564
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 46 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 159.6±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000524 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):  3.657e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-010  atm-m3/mole
   Group Method:   7.56E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -7.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.4554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.1826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2629
 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):  0.0699 Pa (0.000524 mm Hg)
  Log Koa (Koawin est  ): 9.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  0.000356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.0277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7392 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.9
      Log Koc:  2.288 

 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 = 0.364 (BCF = 2.31)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.043E+008  hours   (4.345E+006 days)
    Half-Life from Model Lake : 1.138E+009  hours   (4.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9e-005          2.83         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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