ChemSpider 2D Image | 9H-Furo[2,3-H]chromene-2,8-dione, 4-methyl-9-(3,4,5-trimethoxybenzylidene)- | C22H18O7

9H-Furo[2,3-H]chromene-2,8-dione, 4-methyl-9-(3,4,5-trimethoxybenzylidene)-

  • Molecular FormulaC22H18O7
  • Average mass394.374 Da
  • Monoisotopic mass394.105255 Da
  • ChemSpider ID4453368

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-4-Methyl-9-(3,4,5-trimethoxybenzyliden)-2H-furo[2,3-h]chromen-2,8(9H)-dion [German] [ACD/IUPAC Name]
(9Z)-4-Methyl-9-(3,4,5-trimethoxybenzylidene)-2H-furo[2,3-h]chromene-2,8(9H)-dione [ACD/IUPAC Name]
(9Z)-4-Méthyl-9-(3,4,5-triméthoxybenzylidène)-2H-furo[2,3-h]chromène-2,8(9H)-dione [French] [ACD/IUPAC Name]
2H-Furo[2,3-h]-1-benzopyran-2,8(9H)-dione, 4-methyl-9-[(3,4,5-trimethoxyphenyl)methylene]-, (9Z)- [ACD/Index Name]
9H-Furo[2,3-H]chromene-2,8-dione, 4-methyl-9-(3,4,5-trimethoxybenzylidene)-
4-Methyl-9-(3,4,5-trimethoxy-benzylidene)-9H-furo[2,3-h]chromene-2,8-dione
6-methyl-1-[(3,4,5-trimethoxyphenyl)methylene]furano[2,3-h]chromene-2,8-dione

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

A2386/0100974 [DBID]
ZINC01102328 [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: 630.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 275.8±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.05
ACD/KOC (pH 5.5): 1466.27
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.05
ACD/KOC (pH 7.4): 1466.27
Polar Surface Area: 80 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 291.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  164.1
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.135E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3039
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8548
   Biowin6 (MITI Non-Linear Model):   0.6065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9106
 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):  6.27E-008 Pa (4.7E-010 mm Hg)
  Log Koa (Koawin est  ): 10.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.9 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 442.2770 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.174999 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.364 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8418
      Log Koc:  3.925 

 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 = 0.477 (BCF = 3)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.532E+007  hours   (2.722E+006 days)
    Half-Life from Model Lake : 7.126E+008  hours   (2.969E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0305          0.495        1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 737 hr

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