ChemSpider 2D Image | 6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl cyclohexanecarboxylate | C20H22O4

6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl cyclohexanecarboxylate

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID1553830

More details:






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

6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl cyclohexanecarboxylate [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) cyclohexanecarboxylate
6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 1-cyclohexanecarboxylate
6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yl cyclohexanecarboxylate
Cyclohexanecarboxylic acid 6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl ester
MFCD02331271

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

ZINC02552527 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.2±27.1 °C
    Index of Refraction: 1.592
    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: 4.95
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2416.96
    ACD/KOC (pH 5.5): 9190.52
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2416.96
    ACD/KOC (pH 7.4): 9190.52
    Polar Surface Area: 53 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 261.8±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) =  4.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  457.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  173.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.42E-009  (Modified Grain method)
        Subcooled liquid VP: 3.27E-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):  0.7127
           log Kow used: 4.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.1017 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.61E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.677E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.78  (KowWin est)
      Log Kaw used:  -3.182  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.962
          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)    :   0.6371
       Biowin6 (MITI Non-Linear Model):   0.5200
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0815
     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):  4.36E-005 Pa (3.27E-007 mm Hg)
      Log Koa (Koawin est  ): 7.962
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0688 
           Octanol/air (Koa) model:  2.25E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.713 
           Mackay model           :  0.846 
           Octanol/air (Koa) model:  0.0018 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 225.6042 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.569 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
          Half-Life =     0.033 Days (at 7E11 mol/cm3)
          Half-Life =     47.106 Min
       Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.048E+004
          Log Koc:  4.020 
    
     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 = 2.979 (BCF = 953.4)
           log Kow used: 4.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      67.54  hours   (2.814 days)
        Half-Life from Model Lake :      888.3  hours   (37.01 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.65  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    68.79  percent
        Total to Air:                0.24  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0434          0.465        1000       
       Water     19.6            360          1000       
       Soil      66.5            720          1000       
       Sediment  13.9            3.24e+003    0          
         Persistence Time: 527 hr
    
    
    
    
                        

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