ChemSpider 2D Image | Adamantan-1-ylmethyl 4-fluorobenzoate | C18H21FO2

Adamantan-1-ylmethyl 4-fluorobenzoate

  • Molecular FormulaC18H21FO2
  • Average mass288.357 Da
  • Monoisotopic mass288.152557 Da
  • ChemSpider ID508689

More details:

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

4-Fluorobenzoate d'adamantan-1-ylméthyle [French] [ACD/IUPAC Name]
Adamantan-1-ylmethyl 4-fluorobenzoate [ACD/IUPAC Name]
Adamantan-1-ylmethyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, tricyclo[3.3.1.13,7]dec-1-ylmethyl ester [ACD/Index Name]
1-Adamantylmethyl 4-fluorobenzoate
4-Fluorobenzoic acid, 1-adamantylmethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.9±15.0 °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: 175.5±15.3 °C
Index of Refraction: 1.560
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4765.19
ACD/KOC (pH 5.5): 14940.42
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4765.19
ACD/KOC (pH 7.4): 14940.42
Polar Surface Area: 26 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 241.8±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  0.243
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-005  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -2.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2095
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0831  (months      )
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5210
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 8.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  3.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9362 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.946E+004
      Log Koc:  4.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.669E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.316  years  
  Kb Half-Life at pH 7:      13.158  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.602 (BCF = 3997)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      205.5  hours   (8.561 days)
    Half-Life from Model Lake :       2384  hours   (99.33 days)

 Removal In Wastewater Treatment:
    Total removal:              89.32  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.55  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       0.158           11.7         1000       
   Water     4.86            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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