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ChemSpider 2D Image | 5,7-Dihydroxy-2,3-dimethyl-4H-chromen-4-one | C11H10O4

5,7-Dihydroxy-2,3-dimethyl-4H-chromen-4-one

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID4577586

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2,3-dimethyl- [ACD/Index Name]
5,7-Dihydroxy-2,3-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2,3-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2,3-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
17584-96-2 [RN]
MFCD18450652

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

AIDS148933 [DBID]
AIDS-148933 [DBID]
NSC682321 [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: 393.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 159.3±21.4 °C
Index of Refraction: 1.624
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.41
ACD/KOC (pH 5.5): 251.03
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 26.50
Polar Surface Area: 67 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 149.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 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):  834.7
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0197
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5574
   Biowin6 (MITI Non-Linear Model):   0.4963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4336
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0520 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.9
      Log Koc:  2.456 

 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 = 0.505 (BCF = 3.196)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+007  hours   (1.297E+006 days)
    Half-Life from Model Lake : 3.397E+008  hours   (1.415E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000608        0.439        1000       
   Water     18              360          1000       
   Soil      81.8            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 755 hr

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