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ChemSpider 2D Image | 9-Butyryl-4,7-dihydroxy-8-methyl-6H-benzo[c]chromen-6-one | C18H16O5

9-Butyryl-4,7-dihydroxy-8-methyl-6H-benzo[c]chromen-6-one

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID4589941

More details:

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

4,7-Dihydroxy-8-methyl-9-(1-oxobutyl)-6H-dibenzo(b,d)pyran-6-one
6H-Dibenzo(b,d)pyran-6-one, 4,7-dihydroxy-8-methyl-9-(1-oxobutyl)-
6H-Dibenzo[b,d]pyran-6-one, 4,7-dihydroxy-8-methyl-9-(1-oxobutyl)- [ACD/Index Name]
9-Butyryl-4,7-dihydroxy-8-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
9-Butyryl-4,7-dihydroxy-8-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
9-Butyryl-4,7-dihydroxy-8-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
157536-36-2 [RN]
9-BUTANOYL-4,7-DIHYDROXY-8-METHYL-6H-BENZO[C]CHROMEN-6-ONE
9-BUTANOYL-4,7-DIHYDROXY-8-METHYLBENZO[C]CHROMEN-6-ONE
Murayalactone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 215.9±23.6 °C
Index of Refraction: 1.641
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 841.33
ACD/KOC (pH 5.5): 4267.24
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 173.99
ACD/KOC (pH 7.4): 882.51
Polar Surface Area: 84 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 231.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-010 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):  3.194
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.709 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0662
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5465
   Biowin6 (MITI Non-Linear Model):   0.3617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0036
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  85.9 
   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 =  74.8850 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7762
      Log Koc:  3.890 

 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 = 1.149 (BCF = 14.1)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.79E+009  hours   (1.996E+008 days)
    Half-Life from Model Lake : 5.226E+010  hours   (2.177E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0124          3.43         1000       
   Water     12.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.861           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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