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ChemSpider 2D Image | 4-(Adamantan-1-yl)-2-methylphenol | C17H22O

4-(Adamantan-1-yl)-2-methylphenol

  • Molecular FormulaC17H22O
  • Average mass242.356 Da
  • Monoisotopic mass242.167068 Da
  • ChemSpider ID2073905

More details:






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

4-(Adamantan-1-yl)-2-methylphenol [ACD/IUPAC Name]
4-(Adamantan-1-yl)-2-methylphenol [German] [ACD/IUPAC Name]
4-(Adamantan-1-yl)-2-méthylphénol [French] [ACD/IUPAC Name]
Phenol, 2-methyl-4-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
4-(1-adamantyl)-2-methylphenol
53799-14-7 [RN]
MFCD00220387 [MDL number]

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

ZINC03900087 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 368.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 173.4±10.6 °C
Index of Refraction: 1.604
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2580.84
ACD/KOC (pH 5.5): 9632.35
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2578.31
ACD/KOC (pH 7.4): 9622.93
Polar Surface Area: 20 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 213.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  1.413
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-007  atm-m3/mole
   Group Method:   3.22E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -4.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.3384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6772
 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):  0.00579 Pa (4.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5963 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.659E+005
      Log Koc:  5.220 

 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 = 3.669 (BCF = 4669)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.831E+004  hours   (1180 days)
    Half-Life from Model Lake : 3.089E+005  hours   (1.287E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0524          3.74         1000       
   Water     5.47            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  47.8            8.1e+003     0          
     Persistence Time: 2.33e+003 hr




                    

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