ChemSpider 2D Image | MFCD02080608 | C20H18O5

MFCD02080608

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID2161823

More details:

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

2-((6-ETHYL-2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY)PROPANOIC ACID
2-[(6-Ethyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(6-Ethyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(6-éthyl-2-oxo-4-phényl-2H-chromén-7-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
MFCD02080608
Propanoic acid, 2-[(6-ethyl-2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
2-(6-ethyl-2-oxo-4-phenylchromen-7-yloxy)propanoic acid

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

BIM-0001550.P001 [DBID]
CBMicro_001596 [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: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 194.8±23.6 °C
Index of Refraction: 1.607
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 16.60
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 264.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  29.38
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1480
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.1604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4026
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  5.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3149 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1976
      Log Koc:  3.296 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.729E+008  hours   (2.387E+007 days)
    Half-Life from Model Lake : 6.249E+009  hours   (2.604E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0036          0.846        1000       
   Water     16.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.47            3.24e+003    0          
     Persistence Time: 759 hr

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