ChemSpider 2D Image | (3,5-Dimethyladamantan-1-yl)methanol | C13H22O

(3,5-Dimethyladamantan-1-yl)methanol

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID3265991

More details:






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

(3,5-Dimethyladamantan-1-yl)methanol [ACD/IUPAC Name]
(3,5-Dimethyladamantan-1-yl)methanol [German] [ACD/IUPAC Name]
(3,5-Diméthyladamantan-1-yl)méthanol [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-methanol, 3,5-dimethyl- [ACD/Index Name]
((1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl)methanol
(3,5-dimethyl-1-adamantyl)methanol
(3,5-dimethyladamantanyl)methan-1-ol
26919-42-6 [RN]
3,5-Dimethyl(1-hydroxymethyl)adamantane
3,5-Dimethyl-1-(hydroxymethyl)adamantane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

679992_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 265.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 121.4±8.6 °C
Index of Refraction: 1.544
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.42
ACD/KOC (pH 5.5): 2734.58
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.42
ACD/KOC (pH 7.4): 2734.58
Polar Surface Area: 20 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 182.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000395  (Modified Grain method)
    Subcooled liquid VP: 0.000995 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):  80.68
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-006  atm-m3/mole
   Group Method:   6.89E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -3.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2620
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6791
   Biowin6 (MITI Non-Linear Model):   0.7058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8476
 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):  0.133 Pa (0.000995 mm Hg)
  Log Koa (Koawin est  ): 7.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  5.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000816 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.000469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5838 E-12 cm3/molecule-sec
      Half-Life =     0.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  349.1
      Log Koc:  2.543 

 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 = 2.251 (BCF = 178.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1186  hours   (49.42 days)
    Half-Life from Model Lake : 1.305E+004  hours   (543.9 days)

 Removal In Wastewater Treatment:
    Total removal:              22.98  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.5             15.5         1000       
   Water     16.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.66            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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