ChemSpider 2D Image | 1,3-Adamantanedimethanol | C12H20O2

1,3-Adamantanedimethanol

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID612826

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

[3-(hydroxymethyl)-1-adamantyl]methanol
1,3-Adamantanedimethanol
1,3-Dihydroxymethyl adamantane
17071-62-4 [RN]
Adamantane-1,3-diyldimethanol
MFCD00154014 [MDL number]
Tricyclo[3.3.1.13,7]decan-1,3-diyldimethanol [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1,3-dimethanol [ACD/Index Name]
Tricyclo[3.3.1.13,7]decane-1,3-diyldimethanol [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]décane-1,3-diyldiméthanol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_000593 [DBID]
ZINC00085547 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 335.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±6.0 kJ/mol
    Flash Point: 161.0±13.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 54.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.58
    ACD/KOC (pH 5.5): 200.94
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.58
    ACD/KOC (pH 7.4): 200.94
    Polar Surface Area: 40 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 166.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  476.4
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2977.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-007  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.2710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8278
   Biowin6 (MITI Non-Linear Model):   0.8435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1560
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 7.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  6.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.000525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0202 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.91
      Log Koc:  1.143 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4296  hours   (179 days)
    Half-Life from Model Lake : 4.698E+004  hours   (1958 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.388           10.7         1000       
   Water     23.8            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 997 hr

    Click to predict properties on the Chemicalize site


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