ChemSpider 2D Image | MFCD02057441 | C22H18O4

MFCD02057441

  • Molecular FormulaC22H18O4
  • Average mass346.376 Da
  • Monoisotopic mass346.120514 Da
  • ChemSpider ID617148

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

10-(4-Methoxyphenyl)-1,2,3,4-tetrahydro-5H-benzo[c]furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
10-(4-Methoxyphenyl)-1,2,3,4-tetrahydro-5H-benzo[c]furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
10-(4-Méthoxyphényl)-1,2,3,4-tétrahydro-5H-benzo[c]furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
5H-6,8-Dioxacyclopenta[b]phenanthren-5-one, 1,2,3,4-tetrahydro-10-(4-methoxyphenyl)- [ACD/Index Name]
MFCD02057441
10-(4-MEO-PHENYL)-1,2,3,4-TETRAHYDRO-6,8-DIOXA-CYCLOPENTA(B)PHENANTHREN-5-ONE
10-(4-methoxyphenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
10-(4-Methoxy-phenyl)-1,2,3,4-tetrahydro-6,8-dioxa-cyclopenta[b]phenanthren-5-one
10-(4-methoxyphenyl)-1,2,3,4-tetrahydrobenzo[2,1-c]furano[3,2-g]chromen-5-one
374757-17-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00095284 [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: 568.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 97.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5532.65
    ACD/KOC (pH 5.5): 16625.84
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5532.65
    ACD/KOC (pH 7.4): 16625.84
    Polar Surface Area: 49 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 259.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  0.1244
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -6.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0417
 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):  1.04E-006 Pa (7.77E-009 mm Hg)
  Log Koa (Koawin est  ): 12.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  0.347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3181 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.858E+005
      Log Koc:  5.269 

 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 = 3.555 (BCF = 3587)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+005  hours   (7735 days)
    Half-Life from Model Lake : 2.025E+006  hours   (8.439E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000639        0.0254       1000       
   Water     7.03            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  47.6            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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