ChemSpider 2D Image | MFCD01995512 | C18H16O3

MFCD01995512

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID652647

More details:

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

4H-1-Benzopyran-4-one, 7-methoxy-2-methyl-3-(2-methylphenyl)- [ACD/Index Name]
7-Methoxy-2-methyl-3-(2-methylphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-2-methyl-3-(2-methylphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-2-méthyl-3-(2-méthylphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
MFCD01995512
2-methyl-7-(methyloxy)-3-(2-methylphenyl)-4H-chromen-4-one
315233-68-2 [RN]
7-methoxy-2-methyl-3-(2-methylphenyl)chromen-4-one
7-methoxy-2-methyl-3-(o-tolyl)-4H-chromen-4-one
AC1LF3US
More...

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

AF-399/14945585 [DBID]
MLS000534083 [DBID]
SMR000141521 [DBID]
ZINC00189930 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 212.4±15.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 657.05
    ACD/KOC (pH 5.5): 3617.77
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 657.05
    ACD/KOC (pH 7.4): 3617.77
    Polar Surface Area: 36 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 237.5±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 6.04E-006 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):  1.596
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27884 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 :   3.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.933E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.2888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3987
 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):  0.000805 Pa (6.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  0.0778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6016 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2931
      Log Koc:  3.467 

 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 = 2.066 (BCF = 116.5)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.657E+005  hours   (1.107E+004 days)
    Half-Life from Model Lake : 2.898E+006  hours   (1.208E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00806         0.293        1000       
   Water     12.9            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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