ChemSpider 2D Image | irisflorentin | C20H18O8

irisflorentin

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID149122

More details:






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

41743-73-1 [RN]
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-
8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-on [German] [ACD/IUPAC Name]
9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one [ACD/IUPAC Name]
9-Méthoxy-7-(3,4,5-triméthoxyphényl)-8H-[1,3]dioxolo[4,5-g]chromén-8-one [French] [ACD/IUPAC Name]
9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one
irisflorentin
[41743-73-1] [RN]
9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 569.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 250.5±30.2 °C
Index of Refraction: 1.593
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.39
ACD/KOC (pH 5.5): 760.73
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.39
ACD/KOC (pH 7.4): 760.73
Polar Surface Area: 82 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 286.5±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-010  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  236.6
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -13.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0141
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9633  (months      )
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9025
   Biowin6 (MITI Non-Linear Model):   0.6700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4569
 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):  8.19E-006 Pa (6.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7892 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9681
      Log Koc:  3.986 

 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 = -0.467 (BCF = 0.3412)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.845E+012  hours   (1.186E+011 days)
    Half-Life from Model Lake : 3.104E+013  hours   (1.293E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.96e-008       0.785        1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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