ChemSpider 2D Image | MFCD01847426 | C21H20O5

MFCD01847426

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID2166074

More details:

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

2-[(6-Oxo-7,8,9,10-tétrahydro-6H-dibenzo[c,h]chromén-1-yl)oxy]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-[(6-oxo-7,8,9,10-tetrahydro-6H-dibenzo[c,h]chromen-1-yl)oxy]propanoate [ACD/IUPAC Name]
Methyl-2-[(6-oxo-7,8,9,10-tetrahydro-6H-dibenzo[c,h]chromen-1-yl)oxy]propanoat [German] [ACD/IUPAC Name]
MFCD01847426
Propanoic acid, 2-[(7,8,9,10-tetrahydro-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-1-yl)oxy]-, methyl ester [ACD/Index Name]
2-(6-Oxo-7,8,9,10-tetrahydro-6H-dibenzo[c,h]chromen-1-yloxy)-propionic acid methyl ester
methyl 2-({8-oxo-9-oxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11(16),12,14,17-hexaen-15-yl}oxy)propanoate
methyl 2-(6-oxo-7,8,9,10-tetrahydronaphtho[1,2-c]isochromanyloxy)propanoate
methyl 2-[(6-oxo-7,8,9,10-tetrahydronaphtho[1,2-c]isochromen-1-yl)oxy]propanoate

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

AE-641/12845270 [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: 551.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 242.8±27.4 °C
    Index of Refraction: 1.626
    Molar Refractivity: 96.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1665.75
    ACD/KOC (pH 5.5): 7040.86
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1665.75
    ACD/KOC (pH 7.4): 7040.86
    Polar Surface Area: 62 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 271.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  1.155
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6166
   Biowin6 (MITI Non-Linear Model):   0.5134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0756
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 11.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.0785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7685 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7639
      Log Koc:  3.883 

 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 = 2.650 (BCF = 446.3)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.427E+005  hours   (2.678E+004 days)
    Half-Life from Model Lake : 7.012E+006  hours   (2.922E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00106         0.0254       1000       
   Water     16              900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  8.51            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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