ChemSpider 2D Image | 3-(Hydroxymethyl)-1-adamantol | C11H18O2

3-(Hydroxymethyl)-1-adamantol

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID13468884

More details:






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

3-(Hydroxymethyl)-1-adamantanol [ACD/IUPAC Name]
3-(Hydroxymethyl)-1-adamantanol [German] [ACD/IUPAC Name]
3-(Hydroxyméthyl)-1-adamantanol [French] [ACD/IUPAC Name]
3-(Hydroxymethyl)-1-adamantol
3-(Hydroxymethyl)adamantan-1-ol
Tricyclo[3.3.1.13,7]decane-1-methanol, 3-hydroxy- [ACD/Index Name]
1-Hydroxy-3-adamantanemethanol
1-Hydroxy-3-adamantylmethanol
3-(Hydroxy-methyl)adamant-1-ol
3-(Hydroxymethyl)-adamantane-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

679968_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 322.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.4±6.0 kJ/mol
Flash Point: 156.5±13.6 °C
Index of Refraction: 1.606
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.35
ACD/KOC (pH 5.5): 145.13
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.35
ACD/KOC (pH 7.4): 145.13
Polar Surface Area: 40 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 144.5±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  1470
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9519.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-007  atm-m3/mole
   Group Method:   3.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.873E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -5.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4516
   Biowin2 (Non-Linear Model)     :   0.1292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6589
   Biowin6 (MITI Non-Linear Model):   0.6583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3148
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 7.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  2.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.000227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8567 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.709 (BCF = 5.115)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5529  hours   (230.4 days)
    Half-Life from Model Lake : 6.043E+004  hours   (2518 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.393           8.9          1000       
   Water     32.5            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 849 hr




                    

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