ChemSpider 2D Image | 4-(1-Adamantyl)phenyl acetate | C18H22O2

4-(1-Adamantyl)phenyl acetate

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID237374

More details:

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

4-(1-Adamantyl)phenyl acetate
4-(Adamantan-1-yl)phenyl acetate [ACD/IUPAC Name]
4-(Adamantan-1-yl)phenyl-acetat [German] [ACD/IUPAC Name]
63013-56-9 [RN]
Acétate de 4-(adamantan-1-yl)phényle [French] [ACD/IUPAC Name]
Phenol, 4-tricyclo[3.3.1.13,7]dec-1-yl-, acetate [ACD/Index Name]
Phenol, 4-tricyclo[3.3.1.13,7]dec-1-yl-, 1-acetate
[4-(1-adamantyl)phenyl] acetate
4-(tricyclo[3.3.1.13,7]dec-1-yl)phenyl acetate
4-adamantanylphenyl acetate
More...

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

A3342/0141994 [DBID]
NSC111652 [DBID]
ZINC04566348 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 126.5±11.0 °C
Index of Refraction: 1.574
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2549.02
ACD/KOC (pH 5.5): 9547.23
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2549.02
ACD/KOC (pH 7.4): 9547.23
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 236.0±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000136 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):  0.6538
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -2.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6091
   Biowin2 (Non-Linear Model)     :   0.8214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.2883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3893
 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):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 7.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.00097 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5060 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.715E+004
      Log Koc:  4.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.933E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.571  days   
  Kb Half-Life at pH 7:     115.713  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.307 (BCF = 2028)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.94  hours
    Half-Life from Model Lake :        290  hours   (12.08 days)

 Removal In Wastewater Treatment:
    Total removal:              83.27  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.08  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.392           11.4         1000       
   Water     8.7             900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  30.5            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement