ChemSpider 2D Image | MFCD02081429 | C19H18O5

MFCD02081429

  • Molecular FormulaC19H18O5
  • Average mass326.343 Da
  • Monoisotopic mass326.115417 Da
  • ChemSpider ID2162338

More details:

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

2-[(4-Méthyl-6-oxo-6H-benzo[c]chromén-3-yl)oxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 2-((4-METHYL-6-OXO-6H-BENZO(C)CHROMEN-3-YL)OXY)PROPANOATE
Ethyl 2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoat [German] [ACD/IUPAC Name]
MFCD02081429
Propanoic acid, 2-[(4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, ethyl ester [ACD/Index Name]
2-(4-Methyl-6-oxo-6H-benzo[c]chromen-3-yloxy)-propionic acid ethyl ester
307551-47-9 [RN]
ethyl 2-((4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy)propanoate
ethyl 2-(4-methyl-6-oxobenzo[c]chromen-3-yloxy)propanoate

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

BIM-0001678.P001 [DBID]
CBMicro_001813 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 209.6±27.4 °C
    Index of Refraction: 1.576
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2320.20
    ACD/KOC (pH 5.5): 8925.64
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2320.20
    ACD/KOC (pH 7.4): 8925.64
    Polar Surface Area: 62 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 263.8±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-007 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):  1.609
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.821E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1271
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8434  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7143
   Biowin6 (MITI Non-Linear Model):   0.6717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1144
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 9.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  0.000794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.0597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1437 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3091
      Log Koc:  3.490 

 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 = 1.660 (BCF = 45.69)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+005  hours   (5083 days)
    Half-Life from Model Lake : 1.331E+006  hours   (5.546E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.168           9.12         1000       
   Water     15.6            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.406           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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