ChemSpider 2D Image | 2-[(Adamantan-1-ylcarbonyl)oxy]benzoic acid | C18H20O4

2-[(Adamantan-1-ylcarbonyl)oxy]benzoic acid

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID2105508

More details:

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

2-[(Adamantan-1-ylcarbonyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
2-[(Adamantan-1-ylcarbonyl)oxy]benzoic acid [ACD/IUPAC Name]
Acide 2-[(adamantan-1-ylcarbonyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 2-carboxyphenyl ester [ACD/Index Name]
17500-57-1 [RN]
2-((adamantane-1-carbonyl)oxy)benzoic acid
2-(adamantane-1-carbonyloxy)benzoic acid
2-[(1-adamantylcarbonyl)oxy]benzoic acid
2-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)oxy]benzoic acid
AC1MCXEP
More...

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

AI-981/36563017 [DBID]
BAS 02078113 [DBID]
CBDivE_002356 [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: 457.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 166.2±17.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 4.55
    ACD/KOC (pH 5.5): 21.25
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.09
    Polar Surface Area: 64 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 229.9±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-006 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):  3.191
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7955
   Biowin6 (MITI Non-Linear Model):   0.6584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0442
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 11.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.0665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5731 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1499
      Log Koc:  3.176 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.861  days   
  Kb Half-Life at pH 7:       1.776  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.096E+005  hours   (2.957E+004 days)
    Half-Life from Model Lake : 7.741E+006  hours   (3.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0136          12.5         1000       
   Water     10.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement