ChemSpider 2D Image | 6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl cyclohexanecarboxylate | C20H22O4

6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl cyclohexanecarboxylate

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID615263

More details:

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

6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl cyclohexanecarboxylate [ACD/IUPAC Name]
6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 6-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-oxobenzo[b]cyclopenta[d]pyran-7-yl ester [ACD/Index Name]
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclohexanecarboxylate
6-methyl-4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl cyclohexanecarboxylate
Cyclohexanecarboxylic acid 6-methyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yl ester
MFCD02331267

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

EU-0010975 [DBID]
UNM000000625801 [DBID]
ZINC00091070 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 255.5±28.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1633.49
    ACD/KOC (pH 5.5): 6942.98
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1633.49
    ACD/KOC (pH 7.4): 6942.98
    Polar Surface Area: 53 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 261.4±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-009  (Modified Grain method)
    Subcooled liquid VP: 3.68E-007 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):  0.6381
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.724E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -3.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6116
   Biowin6 (MITI Non-Linear Model):   0.4587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0325
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.91E-005 Pa (3.68E-007 mm Hg)
  Log Koa (Koawin est  ): 7.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0611 
       Octanol/air (Koa) model:  2.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.00171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.5663 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.151 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.487499 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.791 Min
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9592
      Log Koc:  3.982 

 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 = 3.023 (BCF = 1053)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.52  hours   (2.396 days)
    Half-Life from Model Lake :      778.9  hours   (32.46 days)

 Removal In Wastewater Treatment:
    Total removal:              71.72  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.83  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0373          0.4          1000       
   Water     19.1            360          1000       
   Soil      65.8            720          1000       
   Sediment  15.1            3.24e+003    0          
     Persistence Time: 533 hr

    Click to predict properties on the Chemicalize site


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