ChemSpider 2D Image | 1,3-Adamantandiol | C10H16O2

1,3-Adamantandiol

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID498927

More details:






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

1,3-Adamantandiol [German] [ACD/IUPAC Name]
1,3-Adamantandiol
1,3-Adamantanediol [ACD/IUPAC Name]
1,3-Adamantanediol [French] [ACD/IUPAC Name]
adamantane-1,3-diol
Tricyclo[3.3.1.13,7]decane-1,3-diol [ACD/Index Name]
(1s,3s,5s,7s)-adamantane-1,3-diol
[5001-18-3]
1,3-Dihydroxyadamantane
1,3-Dihydroxyadamantane, Tricyclo[3.3.1.13,7]decane-1,3-diol
More...

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

93749_FLUKA [DBID]
CCRIS 937 [DBID]
ZINC00162333 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 320.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.1±6.0 kJ/mol
Flash Point: 158.5±13.6 °C
Index of Refraction: 1.657
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 93.49
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.98
ACD/KOC (pH 7.4): 93.49
Polar Surface Area: 40 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 122.9±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000336  (Modified Grain method)
    Subcooled liquid VP: 0.000819 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):  4508
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   2.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4901
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4736
 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):  0.109 Pa (0.000819 mm Hg)
  Log Koa (Koawin est  ): 6.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000991 
       Mackay model           :  0.00219 
       Octanol/air (Koa) model:  9.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8622 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00159 (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 = 0.331 (BCF = 2.142)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7033  hours   (293 days)
    Half-Life from Model Lake : 7.683E+004  hours   (3201 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.351           6.44         1000       
   Water     42.2            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 724 hr




                    

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