ChemSpider 2D Image | MFCD02059493 | C23H22O5

MFCD02059493

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID856663

More details:

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

4-{[(3-Méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-yl)oxy]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-1-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}benzoat [German] [ACD/IUPAC Name]
MFCD02059493
307550-90-9 [RN]
4-(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxymethyl)-benzoic acid methyl ester
AC1LKCON
AC1Q439D
AGN-PC-0JZ0VW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00639741 [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: 582.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 254.5±30.2 °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: 5.55
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 8117.05
    ACD/KOC (pH 5.5): 21874.48
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8117.05
    ACD/KOC (pH 7.4): 21874.48
    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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-011  (Modified Grain method)
    Subcooled liquid VP: 9.74E-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):  0.1223
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -7.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1023
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.4219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1535
 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):  1.3E-006 Pa (9.74E-009 mm Hg)
  Log Koa (Koawin est  ): 13.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.1641 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 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 = 3.386 (BCF = 2431)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+006  hours   (1.055E+005 days)
    Half-Life from Model Lake : 2.761E+007  hours   (1.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.000727        0.0254       1000       
   Water     8.93            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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