ChemSpider 2D Image | 3-Hydroxy-8-methoxy-6H-benzo[c]chromen-6-one | C14H10O4

3-Hydroxy-8-methoxy-6H-benzo[c]chromen-6-one

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID4664729

More details:

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

35233-17-1 [RN]
3-Hydroxy-8-methoxy-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-8-methoxy-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Hydroxy-8-méthoxy-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-Hydroxy-8-methoxy-6H-dibenzo[b,d]pyran-6-one
6H-Dibenzo[b,d]pyran-6-one, 3-hydroxy-8-methoxy- [ACD/Index Name]
3-hydroxy-8-methoxybenzo[c]chromen-6-one
3-hydroxy-8-methoxy-benzo[c]chromen-6-one
AC1NWLM0
AGN-PC-0LRL8O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_002724 [DBID]
ZINC04029338 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 190.1±20.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.99
    ACD/KOC (pH 5.5): 1521.61
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.28
    ACD/KOC (pH 7.4): 1438.42
    Polar Surface Area: 56 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 176.0±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  339.4
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0541
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6444
   Biowin6 (MITI Non-Linear Model):   0.6295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6145
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 10.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  0.00849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9999 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1949
      Log Koc:  3.290 

 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 = 0.523 (BCF = 3.332)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+007  hours   (1.381E+006 days)
    Half-Life from Model Lake : 3.615E+008  hours   (1.506E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00238         8.02         1000       
   Water     28              360          1000       
   Soil      72              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 661 hr

    Click to predict properties on the Chemicalize site


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