ChemSpider 2D Image | 2-Methyl-3-(4-methylbenzoyl)naphtho[1,2-b]furan-4,5-dione | C21H14O4

2-Methyl-3-(4-methylbenzoyl)naphtho[1,2-b]furan-4,5-dione

  • Molecular FormulaC21H14O4
  • Average mass330.333 Da
  • Monoisotopic mass330.089203 Da
  • ChemSpider ID2928449

More details:

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

2-Methyl-3-(4-methylbenzoyl)naphtho[1,2-b]furan-4,5-dion [German] [ACD/IUPAC Name]
2-Methyl-3-(4-methylbenzoyl)naphtho[1,2-b]furan-4,5-dione [ACD/IUPAC Name]
2-Methyl-3-(4-methyl-benzoyl)-naphtho[1,2-b]furan-4,5-dione
2-Méthyl-3-(4-méthylbenzoyl)naphto[1,2-b]furane-4,5-dione [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-4,5-dione, 2-methyl-3-(4-methylbenzoyl)- [ACD/Index Name]
221206-28-6 [RN]
2-METHYL-3-(4-METHYLBENZOYL)BENZO[G][1]BENZOFURAN-4,5-DIONE
2-methyl-3-[(4-methylphenyl)carbonyl]naphtho[1,2-b]furan-4,5-dione
cid_3696529

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

MLS000554106 [DBID]
SMR000146423 [DBID]
ZINC04785624 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 282.2±22.8 °C
    Index of Refraction: 1.635
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 639.94
    ACD/KOC (pH 5.5): 3550.07
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 639.94
    ACD/KOC (pH 7.4): 3550.07
    Polar Surface Area: 64 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 252.5±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.024
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.343E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.2727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0042
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0628
 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):  3.85E-006 Pa (2.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6354 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2233
      Log Koc:  3.349 

 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 = 2.445 (BCF = 278.6)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.018E+008  hours   (3.758E+007 days)
    Half-Life from Model Lake : 9.838E+009  hours   (4.099E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.000293        1.6          1000       
   Water     7.23            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  24.3            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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