ChemSpider 2D Image | MFCD02059539 | C20H22O4

MFCD02059539

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID2162353

More details:






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

4-METHYL-3-((2-OXOCYCLOHEXYL)OXY)-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
4-Methyl-3-[(2-oxocyclohexyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-Methyl-3-[(2-oxocyclohexyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-Méthyl-3-[(2-oxocyclohexyl)oxy]-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-4-methyl-3-[(2-oxocyclohexyl)oxy]- [ACD/Index Name]
MFCD02059539
314744-52-0 [RN]
4-methyl-3-(2-oxocyclohexyl)oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
4-methyl-3-(2-oxocyclohexyloxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
4-Methyl-3-(2-oxo-cyclohexyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 235.9±30.2 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.70
    ACD/KOC (pH 5.5): 2241.83
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.70
    ACD/KOC (pH 7.4): 2241.83
    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) =  3.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  474.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
        Subcooled liquid VP: 1.19E-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):  9.341
           log Kow used: 3.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  180.59 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.35E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.149E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.47  (KowWin est)
      Log Kaw used:  -4.863  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.333
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4258
       Biowin2 (Non-Linear Model)     :   0.1933
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5869  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5738  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3871
       Biowin6 (MITI Non-Linear Model):   0.1318
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7885
     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):  1.59E-005 Pa (1.19E-007 mm Hg)
      Log Koa (Koawin est  ): 8.333
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.189 
           Octanol/air (Koa) model:  5.28E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.872 
           Mackay model           :  0.938 
           Octanol/air (Koa) model:  0.00421 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 346.8474 E-12 cm3/molecule-sec
          Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.203 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
          Half-Life =     0.019 Days (at 7E11 mol/cm3)
          Half-Life =     27.255 Min
       Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  600.9
          Log Koc:  2.779 
    
     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 = 1.972 (BCF = 93.7)
           log Kow used: 3.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3159  hours   (131.6 days)
        Half-Life from Model Lake : 3.462E+004  hours   (1442 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.38  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.19  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0127          0.282        1000       
       Water     18.1            900          1000       
       Soil      80.6            1.8e+003     1000       
       Sediment  1.22            8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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