ChemSpider 2D Image | MFCD00597215 | C17H14O3

MFCD00597215

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID314562

More details:

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

19725-44-1 [RN]
4H-1-Benzopyran-4-one, 7-methoxy-2-methyl-3-phenyl- [ACD/Index Name]
7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-2-méthyl-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Methoxy-2-methyl-3-phenyl-chromen-4-one
7-Methoxy-2-methylisoflavone
MFCD00597215
7-Methoxy-2-methyl isoflavone
7-methoxy-2-methyl-3-phenylchromen-4-one

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

AIDS130588 [DBID]
AIDS-130588 [DBID]
MLS000556973 [DBID]
NSC605906 [DBID]
SMR000148090 [DBID]
ZINC00520945 [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: 427.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 203.9±15.1 °C
Index of Refraction: 1.599
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.64
ACD/KOC (pH 5.5): 2516.24
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.64
ACD/KOC (pH 7.4): 2516.24
Polar Surface Area: 36 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 221.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  5.627
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88802 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 :   3.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.923E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -6.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0195
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.3355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0958
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.4656 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 =    68.250000 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): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1773
      Log Koc:  3.249 

 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 = 1.645 (BCF = 44.15)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.852E+005  hours   (1.188E+004 days)
    Half-Life from Model Lake : 3.111E+006  hours   (1.296E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00848         0.293        1000       
   Water     14.8            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  4.83            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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