ChemSpider 2D Image | Flavasperone | C16H14O5

Flavasperone

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID4678011

More details:

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

3566-99-2 [RN]
4H-Naphtho(1,2-b)pyran-4-one, 5-hydroxy-8,10-dimethoxy-2-methyl-
4H-Naphtho[1,2-b]pyran-4-one, 5-hydroxy-8,10-dimethoxy-2-methyl- [ACD/Index Name]
5-Hydroxy-8,10-dimethoxy-2-methyl-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-8,10-dimethoxy-2-methyl-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-8,10-diméthoxy-2-méthyl-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
Flavasperone
5-hydroxy-8,10-dimethoxy-2-methyl-4H-naphtho[1,2-b]pyran-4-one
5-Hydroxy-8,10-dimethoxy-2-methyl-4H-naphtho[1,2-b]pyran-4-one, 9CI
5-hydroxy-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
More...

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

  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A naphtho-<locant>gamma</locant>-pyrone that is 4<element>H</element>-naphtho[1,2-<ital>b</ital>]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two met hoxy substotuents at positions 8 and 10. Originally isolated from <ital>Aspergillus niger</ital>. ChEBI CHEBI:133814
      A naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two met; hoxy substotuents at positions 8 and 10. Origin ally isolated from Aspergillus niger. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133814
      A naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Original ly isolated from Aspergillus niger. ChEBI CHEBI:133814

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

Density: 1.3±0.1 g/cm3
Boiling Point: 489.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 185.2±22.2 °C
Index of Refraction: 1.639
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.86
ACD/KOC (pH 5.5): 1948.58
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 159.29
ACD/KOC (pH 7.4): 1117.09
Polar Surface Area: 65 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 215.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  24.88
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.481 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 :   5.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.830E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1296
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6602
   Biowin6 (MITI Non-Linear Model):   0.4995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4604
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.3502 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2696
      Log Koc:  3.431 

 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 = 1.483 (BCF = 30.41)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+007  hours   (7.293E+005 days)
    Half-Life from Model Lake : 1.909E+008  hours   (7.956E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00316         0.899        1000       
   Water     11.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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