ChemSpider 2D Image | MFCD02210078 | C17H14O2

MFCD02210078

  • Molecular FormulaC17H14O2
  • Average mass250.292 Da
  • Monoisotopic mass250.099380 Da
  • ChemSpider ID600222

More details:

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

3',6-Dimethylflavone
4H-1-Benzopyran-4-one, 6-methyl-2-(3-methylphenyl)- [ACD/Index Name]
6,3'-DIMETHYLFLAVONE
6-Methyl-2-(3-methylphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Methyl-2-(3-methylphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
6-Méthyl-2-(3-méthylphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
MFCD02210078
6-methyl-2-(3-methylphenyl)chromen-4-one
6-Methyl-2-m-tolyl-chromen-4-one

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

TimTec1_006570 [DBID]
ZINC00057868 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 185.6±22.3 °C
Index of Refraction: 1.614
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 631.08
ACD/KOC (pH 5.5): 3514.80
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 631.08
ACD/KOC (pH 7.4): 3514.80
Polar Surface Area: 26 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 211.8±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-005 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):  2.764
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33071 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 :   4.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -5.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.2573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8629
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 10.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5030 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.157 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): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3871
      Log Koc:  3.588 

 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 = 2.004 (BCF = 100.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+004  hours   (877.2 days)
    Half-Life from Model Lake : 2.298E+005  hours   (9575 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0519          1.63         1000       
   Water     13.8            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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