ChemSpider 2D Image | 4-(2,3,4-Trimethoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione | C21H18O7

4-(2,3,4-Trimethoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID4102293

More details:

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

2H,5H-Pyrano[3,2-c][1]benzopyran-2,5-dione, 3,4-dihydro-4-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
4-(2,3,4-Trimethoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromen-2,5-dion [German] [ACD/IUPAC Name]
4-(2,3,4-Trimethoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione [ACD/IUPAC Name]
4-(2,3,4-Triméthoxyphényl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromène-2,5-dione [French] [ACD/IUPAC Name]
4-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
4-(2,3,4-Trimethoxy-phenyl)-3,4-dihydro-pyrano[3,2-c]chromene-2,5-dione
4-(2,3,4-trimethoxyphenyl)-3-hydro-4H-pyrano[3,2-c]chromene-2,5-dione
697243-86-0 [RN]

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

A3646/0154763 [DBID]
NCGC00102997-01 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 577.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 253.9±30.2 °C
    Index of Refraction: 1.624
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.51
    ACD/KOC (pH 5.5): 1371.72
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.51
    ACD/KOC (pH 7.4): 1371.72
    Polar Surface Area: 80 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 275.8±5.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-012  (Modified Grain method)
    Subcooled liquid VP: 9.06E-010 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):  158.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3643
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9083
   Biowin6 (MITI Non-Linear Model):   0.8356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7012
 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):  1.21E-007 Pa (9.06E-010 mm Hg)
  Log Koa (Koawin est  ): 11.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.7311 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8746
      Log Koc:  3.942 

 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 = 0.557 (BCF = 3.603)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.532E+008  hours   (3.138E+007 days)
    Half-Life from Model Lake : 8.217E+009  hours   (3.424E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0162          0.692        1000       
   Water     33              900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  0.0905          8.1e+003     0          
     Persistence Time: 994 hr

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