ChemSpider 2D Image | MFCD02057958 | C22H20O4

MFCD02057958

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID2162382

More details:

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

2H-1-Benzopyran-2-one, 8-methyl-7-[(2-oxocyclohexyl)oxy]-4-phenyl- [ACD/Index Name]
8-METHYL-7-(2-OXO-CYCLOHEXYLOXY)-4-PHENYL-CHROMEN-2-ONE
8-Methyl-7-[(2-oxocyclohexyl)oxy]-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Methyl-7-[(2-oxocyclohexyl)oxy]-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
8-Méthyl-7-[(2-oxocyclohexyl)oxy]-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02057958
314743-01-6 [RN]
8-methyl-7-(2-oxocyclohexyl)oxy-4-phenylchromen-2-one
8-methyl-7-(2-oxocyclohexyloxy)-4-phenylchromen-2-one
8-methyl-7-[(1S)-2-oxocyclohexyl]oxy-4-phenylchromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_003471 [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: 547.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 240.7±30.2 °C
    Index of Refraction: 1.612
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 632.18
    ACD/KOC (pH 5.5): 3519.22
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 632.18
    ACD/KOC (pH 7.4): 3519.22
    Polar Surface Area: 53 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 278.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  10.22
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.496 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 :   7.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.209E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.5144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2900
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6409
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 9.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  0.00142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.5855 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.366 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.045002 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.783 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 1.817 (BCF = 65.68)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+005  hours   (5793 days)
    Half-Life from Model Lake : 1.517E+006  hours   (6.321E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0172          0.385        1000       
   Water     18.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.78            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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