ChemSpider 2D Image | 3,8-Dihydroxy-4-methoxy-2H-chromen-2-one | C10H8O5

3,8-Dihydroxy-4-methoxy-2H-chromen-2-one

  • Molecular FormulaC10H8O5
  • Average mass208.167 Da
  • Monoisotopic mass208.037170 Da
  • ChemSpider ID115346

More details:

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

2H-1-Benzopyran-2-one, 3,8-dihydroxy-4-methoxy- [ACD/Index Name]
3,8-Dihydroxy-4-methoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,8-Dihydroxy-4-methoxy-2H-chromen-2-one [ACD/IUPAC Name]
3,8-Dihydroxy-4-méthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
125124-65-4 [RN]
3,8-dihydroxy-4-methoxycoumarin
MFCD24392733

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

Density: 1.6±0.1 g/cm3
Boiling Point: 473.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 196.4±22.2 °C
Index of Refraction: 1.658
Molar Refractivity: 49.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 42.78
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.21
Polar Surface Area: 76 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 134.0±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  4.561e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4995e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -8.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7498
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6885
   Biowin6 (MITI Non-Linear Model):   0.6742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5983
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 7.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1740 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+007  hours   (4.236E+005 days)
    Half-Life from Model Lake : 1.109E+008  hours   (4.621E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0165          1.49         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 551 hr

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