ChemSpider 2D Image | (9Z)-9-Benzylidene-4-methyl-2H-furo[2,3-h]chromene-2,8(9H)-dione | C19H12O4

(9Z)-9-Benzylidene-4-methyl-2H-furo[2,3-h]chromene-2,8(9H)-dione

  • Molecular FormulaC19H12O4
  • Average mass304.296 Da
  • Monoisotopic mass304.073547 Da
  • ChemSpider ID585821

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-9-Benzyliden-4-methyl-2H-furo[2,3-h]chromen-2,8(9H)-dion [German] [ACD/IUPAC Name]
(9Z)-9-Benzylidene-4-methyl-2H-furo[2,3-h]chromene-2,8(9H)-dione [ACD/IUPAC Name]
(9Z)-9-Benzylidène-4-méthyl-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-(phenylmethylene)-, (9Z)- [ACD/Index Name]
(9Z)-9-BENZYLIDENE-4-METHYLFURO[2,3-H]CHROMENE-2,8-DIONE
6-methyl-1-(phenylmethylene)furano[2,3-h]chromene-2,8-dione
9-Benzylidene-4-methyl-9H-furo[2,3-h]chromene-2,8-dione
Furo[2,3-H]chromene-2,8(1H)-dione, 1-benzylidene-6-methyl-

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

A2279/0096020 [DBID]
ZINC00034776 [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: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 296.2±28.5 °C
Index of Refraction: 1.695
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.98
ACD/KOC (pH 5.5): 1847.60
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.98
ACD/KOC (pH 7.4): 1847.60
Polar Surface Area: 53 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 219.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  219.2
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -5.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5606
   Biowin6 (MITI Non-Linear Model):   0.3469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5472
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 7.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  7.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.000585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7534 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5095
      Log Koc:  3.707 

 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 = 0.854 (BCF = 7.14)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+004  hours   (495.5 days)
    Half-Life from Model Lake : 1.299E+005  hours   (5411 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.0871          0.79         1000       
   Water     31.2            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 426 hr

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