ChemSpider 2D Image | Usnic acid | C18H16O7

Usnic acid

  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID22633

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0W584PFJ77
1(9bH)-Dibenzofuranone, 2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyl- [ACD/Index Name]
125-46-2 [RN]
2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-on [German] [ACD/IUPAC Name]
2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one [ACD/IUPAC Name]
2,6-Diacétyl-3,7,9-trihydroxy-8,9b-diméthyldibenzo[b,d]furan-1(9bH)-one [French] [ACD/IUPAC Name]
204-740-7 [EINECS]
UNII:0W584PFJ77
Usnic acid [Wiki]
Usnic acid, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

663456969I [DBID]
NSC 5890 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of dibenzofurans that is dibenzo[<ital>b</ital>,<ital>d</ital>]furan-1(9b<element>H</element>)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. ChEBI CHEBI:38319

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

Density: 1.5±0.1 g/cm3
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 223.3±25.0 °C
Index of Refraction: 1.679
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 20.14
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 78.9±5.0 dyne/cm
Molar Volume: 222.7±5.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-014  (Modified Grain method)
    Subcooled liquid VP: 9.21E-012 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):  3671
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1855.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.640E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -19.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9971
   Biowin2 (Non-Linear Model)     :   0.6894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6423
   Biowin6 (MITI Non-Linear Model):   0.3063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8856
 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):  1.23E-009 Pa (9.21E-012 mm Hg)
  Log Koa (Koawin est  ): 20.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+003 
       Octanol/air (Koa) model:  6.07E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.1404 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.821 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.935000 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.515 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.6
      Log Koc:  2.096 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+018  hours   (4.686E+016 days)
    Half-Life from Model Lake : 1.227E+019  hours   (5.112E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.86e-009       0.481        1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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