ChemSpider 2D Image | MFCD02059462 | C23H22O5

MFCD02059462

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID852677

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

3-[2-(4-Methoxyphenyl)-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-[2-(4-Methoxyphenyl)-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-[2-(4-Méthoxyphényl)-2-oxoéthoxy]-4-méthyl-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-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl- [ACD/Index Name]
MFCD02059462
3-(2-(4-MEO-PH)-2-OXO-ETHOXY)-4-METHYL-7,8,9,10-TETRAHYDRO-BENZO(C)CHROMEN-6-ONE
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-[2-(4-Methoxy-phenyl)-2-oxo-ethoxy]-4-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
374762-87-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03520282 [DBID]
ZINC00622122 [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: 601.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 338.4±19.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2069.70
    ACD/KOC (pH 5.5): 8224.75
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2069.70
    ACD/KOC (pH 7.4): 8224.75
    Polar Surface Area: 62 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 295.5±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.9E-009 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):  0.4147
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.115E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0669
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6578
   Biowin6 (MITI Non-Linear Model):   0.4872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5059
 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):  7.87E-007 Pa (5.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  6.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5252 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6667
      Log Koc:  3.824 

 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 = 2.068 (BCF = 116.9)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.358E+007  hours   (9.825E+005 days)
    Half-Life from Model Lake : 2.572E+008  hours   (1.072E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000966        0.0254       1000       
   Water     14.1            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  16.3            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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