ChemSpider 2D Image | Idramantone [INN] | C10H14O2

Idramantone [INN]

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID57758

More details:

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

5-Hydroxy-2-adamantanon [German] [ACD/IUPAC Name]
5-Hydroxy-2-adamantanone [ACD/IUPAC Name]
5-Hydroxy-2-adamantanone [French] [ACD/IUPAC Name]
5-hydroxyadamantan-2-one
5-Hydroxytricyclo[3.3.1.13,7]decan-2-one
Idramantone [INN]
Tricyclo[3.3.1.13,7]decan-2-one, 5-hydroxy- [ACD/Index Name]
(1R,3S)-5-Hydroxy-2-adamantanone [ACD/IUPAC Name]
(1R,3S,5s,7s)-5-hydroxyadamantan-2-one
[20098-14-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

c0607 [DBID]
MFCD00192211 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 296.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±6.0 kJ/mol
    Flash Point: 124.9±18.0 °C
    Index of Refraction: 1.603
    Molar Refractivity: 43.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.78
    ACD/KOC (pH 5.5): 72.38
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.78
    ACD/KOC (pH 7.4): 72.38
    Polar Surface Area: 37 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 127.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000384  (Modified Grain method)
    Subcooled liquid VP: 0.000911 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):  2.434e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   2.39E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4913
   Biowin2 (Non-Linear Model)     :   0.1783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5390
   Biowin6 (MITI Non-Linear Model):   0.4387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3718
 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):  0.121 Pa (0.000911 mm Hg)
  Log Koa (Koawin est  ): 8.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  6.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000891 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.0052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1627 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (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 = 0.139 (BCF = 1.376)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.158E+007  hours   (1.316E+006 days)
    Half-Life from Model Lake : 3.445E+008  hours   (1.436E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000304        5.22         1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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