ChemSpider 2D Image | 5,7-Methoxyflavanone | C17H16O4

5,7-Methoxyflavanone

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID335447

More details:






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

1036-72-2 [RN]
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-2-phenyl- [ACD/Index Name]
5,7-Dimethoxy-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Diméthoxy-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
5,7-Methoxyflavanone
5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
5,7-dimethoxy-2-phenylchroman-4-one
5,7-Dimethoxy-2-phenyl-chroman-4-one
More...

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

AIDS142854 [DBID]
AIDS-142854 [DBID]
DivK1c_006969 [DBID]
KBio1_001913 [DBID]
KBio2_000804 [DBID]
KBio2_003372 [DBID]
KBio2_005940 [DBID]
KBio3_001534 [DBID]
KBioGR_002369 [DBID]
KBioSS_000804 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 209.4±28.8 °C
Index of Refraction: 1.575
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.97
ACD/KOC (pH 5.5): 1356.97
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.97
ACD/KOC (pH 7.4): 1356.97
Polar Surface Area: 45 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 236.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  17.53
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1428
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6381
   Biowin6 (MITI Non-Linear Model):   0.6220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2823
 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):  0.000923 Pa (6.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.6734 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3355
      Log Koc:  3.526 

 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 = 1.107 (BCF = 12.81)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+007  hours   (5.689E+005 days)
    Half-Life from Model Lake :  1.49E+008  hours   (6.207E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000605        1.03         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.741           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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