ChemSpider 2D Image | MFCD00729460 | C18H16O5

MFCD00729460

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID2066835

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

2-(6-OXO-6H-BENZO(C)CHROMEN-3-YLOXY)-PROPIONIC ACID ETHYL ESTER
2-(6-Oxo-6H-benzo[c]chromen-3-yloxy)-propionic acid ethyl ester
2-[(6-Oxo-6H-benzo[c]chromén-3-yl)oxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoat [German] [ACD/IUPAC Name]
MFCD00729460
Propanoic acid, 2-[(6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, ethyl ester [ACD/Index Name]
302939-35-1 [RN]
ethyl 2-({9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl}oxy)propanoate
ethyl 2-(6-oxobenzo[c]chromen-3-yl)oxypropanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36959568 [DBID]
BAS 00872370 [DBID]
EU-0068710 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 207.2±24.0 °C
Index of Refraction: 1.581
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1150.02
ACD/KOC (pH 5.5): 5400.74
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1150.02
ACD/KOC (pH 7.4): 5400.74
Polar Surface Area: 62 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 247.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  5.715
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7228
   Biowin6 (MITI Non-Linear Model):   0.7178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3908
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 9.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  0.000253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.0198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4292 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1831
      Log Koc:  3.263 

 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 = 1.238 (BCF = 17.31)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+005  hours   (5485 days)
    Half-Life from Model Lake : 1.436E+006  hours   (5.984E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.149           10.5         1000       
   Water     18.1            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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