ChemSpider 2D Image | MFCD00585682 | C17H14O5

MFCD00585682

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID591397

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

(6-Oxo-6H-benzo[c]chromen-3-yloxy)-acetic acid ethyl ester
[(6-Oxo-6H-benzo[c]chromén-3-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, ethyl ester [ACD/Index Name]
ETHYL ((6-OXO-6H-BENZO(C)CHROMEN-3-YL)OXY)ACETATE
Ethyl [(6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate [ACD/IUPAC Name]
ethyl 2-[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate
Ethyl-[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD00585682
256348-44-4 [RN]
C17H14O5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00872367 [DBID]
ZINC00043096 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 463.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 206.8±24.0 °C
Index of Refraction: 1.591
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 617.15
ACD/KOC (pH 5.5): 3459.12
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 617.15
ACD/KOC (pH 7.4): 3459.12
Polar Surface Area: 62 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 230.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  15.7
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -6.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0858
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7623  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8642
   Biowin6 (MITI Non-Linear Model):   0.8640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6622
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 8.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3596 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1108
      Log Koc:  3.044 

 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 = 0.917 (BCF = 8.257)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+005  hours   (7117 days)
    Half-Life from Model Lake : 1.864E+006  hours   (7.765E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.264           11.5         1000       
   Water     23.8            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 620 hr




                    

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