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

    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
    
    
    
    
                        

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