ChemSpider 2D Image | IN00488 | C17H14O5

IN00488

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID4444920

More details:

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

225-867-4 [EINECS]
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2- (4-methoxyphenyl)-
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)- [ACD/Index Name]
5128-44-9 [RN]
5-Hydroxy-4',7-dimethoxy-flavone
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-7-méthoxy-2-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7,4'-Di-O-methylapigenin
Apigenin 7,4'-dimethyl ether
More...

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

AIDS071717 [DBID]
AIDS-071717 [DBID]
C10019 [DBID]
NSC 94547 [DBID]
NSC94547 [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: 515.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 193.3±23.6 °C
Index of Refraction: 1.622
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 256.86
ACD/KOC (pH 5.5): 1778.35
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 24.00
ACD/KOC (pH 7.4): 166.13
Polar Surface Area: 65 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 225.7±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  19.57
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1239
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6487
   Biowin6 (MITI Non-Linear Model):   0.4981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2537
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  3.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.2142 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5434
      Log Koc:  3.735 

 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 = 1.514 (BCF = 32.69)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.092E+007  hours   (2.538E+006 days)
    Half-Life from Model Lake : 6.645E+008  hours   (2.769E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00107         0.777        1000       
   Water     11.2            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.46            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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