ChemSpider 2D Image | {[3-(1,3-Benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid | C20H16O7

{[3-(1,3-Benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID1395399

More details:






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

{[3-(1,3-Benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid [ACD/IUPAC Name]
{[3-(1,3-Benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
Acide {[3-(1,3-benzodioxol-5-yl)-6-éthyl-4-oxo-4H-chromén-7-yl]oxy}acétique [French] [ACD/IUPAC Name]
2-((3-(benzo[d][1,3]dioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl)oxy)acetic acid
2-[3-(1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid
227094-44-2 [RN]
AC1LXDWP
C20H16O7
MCULE-3270200348
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 591.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 214.6±23.6 °C
Index of Refraction: 1.637
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.58
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 258.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-009 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):  77.73
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.717 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2755
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3078
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 14.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  40.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 467.4288 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.475 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.108E+010  hours   (8.784E+008 days)
    Half-Life from Model Lake :   2.3E+011  hours   (9.583E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000131        0.49         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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