ChemSpider 2D Image | (1E)-1-(2-Oxodihydro-3(2H)-furanylidene)ethyl 1-adamantanecarboxylate | C17H22O4

(1E)-1-(2-Oxodihydro-3(2H)-furanylidene)ethyl 1-adamantanecarboxylate

  • Molecular FormulaC17H22O4
  • Average mass290.354 Da
  • Monoisotopic mass290.151794 Da
  • ChemSpider ID5706235

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-Oxodihydro-3(2H)-furanyliden)ethyl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
(1E)-1-(2-Oxodihydro-3(2H)-furanylidene)ethyl 1-adamantanecarboxylate [ACD/IUPAC Name]
(1E)-1-(2-Oxodihydrofuran-3(2H)-ylidene)ethyl adamantane-1-carboxylate
1-Adamantanecarboxylate de (1E)-1-(2-oxodihydro-3(2H)-furanylidène)éthyle [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, (1E)-1-(dihydro-2-oxo-3(2H)-furanylidene)ethyl ester [ACD/Index Name]
(1E)-1-(2-oxodihydrofuran-3(2H)-ylidene)ethyl tricyclo[3.3.1.13,7]decane-1-carboxylate
(E)-1-(2-oxodihydrofuran-3(2H)-ylidene)ethyl adamantane-1-carboxylate
[(1E)-1-(2-oxooxolan-3-ylidene)ethyl] adamantane-1-carboxylate
372181-88-9 [RN]
Adamantane-1-carboxylic acid 1-(2-oxo-dihydro-furan-3-ylidene)-ethyl ester

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

ZINC04844153 [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: 450.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 229.4±24.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.77
    ACD/KOC (pH 5.5): 1303.06
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.77
    ACD/KOC (pH 7.4): 1303.06
    Polar Surface Area: 53 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 228.4±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-007  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  26.81
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -4.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7990
   Biowin6 (MITI Non-Linear Model):   0.7227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0758
 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):  0.00124 Pa (9.28E-006 mm Hg)
  Log Koa (Koawin est  ): 7.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  4.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0805 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.000349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8562 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2250
      Log Koc:  3.352 

 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 = 1.750 (BCF = 56.17)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      481.4  hours   (20.06 days)
    Half-Life from Model Lake :       5394  hours   (224.8 days)

 Removal In Wastewater Treatment:
    Total removal:               7.65  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.40  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0911          1.99         1000       
   Water     18.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.643           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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