ChemSpider 2D Image | 2-(Adamantan-1-yl)-2-oxoethyl 3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylate | C28H34O4S

2-(Adamantan-1-yl)-2-oxoethyl 3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylate

  • Molecular FormulaC28H34O4S
  • Average mass466.632 Da
  • Monoisotopic mass466.217773 Da
  • ChemSpider ID4205984

More details:

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

2-(Adamantan-1-yl)-2-oxoethyl 3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-oxoethyl-3-[(cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
2-Benzofurancarboxylic acid, 3-[(cyclohexylthio)methyl]-, 2-oxo-2-tricyclo[3.3.1.13,7]dec-1-ylethyl ester [ACD/Index Name]
3-[(Cyclohexylsulfanyl)méthyl]-1-benzofurane-2-carboxylate de 2-(adamantan-1-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85810.67
ACD/KOC (pH 5.5): 118306.48
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85810.67
ACD/KOC (pH 7.4): 118306.48
Polar Surface Area: 82 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 372.7±5.0 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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  0.0004345
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5225
   Biowin2 (Non-Linear Model)     :   0.1526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2436
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1170 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.209E+006
      Log Koc:  6.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.085 (BCF = 1.217e+004)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.346E+006  hours   (1.394E+005 days)
    Half-Life from Model Lake :  3.65E+007  hours   (1.521E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0248          2.98         1000       
   Water     1.41            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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