ChemSpider 2D Image | 5-Hydroxy-4,7-dimethyl-2H-chromen-2-one | C11H10O3

5-Hydroxy-4,7-dimethyl-2H-chromen-2-one

  • Molecular FormulaC11H10O3
  • Average mass190.195 Da
  • Monoisotopic mass190.062988 Da
  • ChemSpider ID4511242

More details:

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

2H-1-Benzopyran-2-one, 5-hydroxy-4,7-dimethyl- [ACD/Index Name]
5-Hydroxy-4,7-dimethyl-2H-1-benzopyran-2-one
5-Hydroxy-4,7-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5-Hydroxy-4,7-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
5-Hydroxy-4,7-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6335-27-9 [RN]
MFCD00460712 [MDL number]
2H-1-Benzopyran-2-one, 4,7-dimethyl-5-hydroxy-
4,7-dimethyl-5-hydroxycoumarin
5-18-01-00469 [Beilstein]
More...

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

BRN 0163053 [DBID]
EU-0000193 [DBID]
NSC29053 [DBID]
ZINC00254541 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 371.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 167.2±20.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.67
    ACD/KOC (pH 5.5): 501.33
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 26.05
    ACD/KOC (pH 7.4): 313.46
    Polar Surface Area: 47 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 149.8±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 2.59E-005 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):  2844
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3619.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0017
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6188
   Biowin6 (MITI Non-Linear Model):   0.6376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3729
 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):  0.00345 Pa (2.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.000649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0304 
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  0.0493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1877 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.9
      Log Koc:  2.811 

 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 = 0.938 (BCF = 8.668)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.46E+005  hours   (2.692E+004 days)
    Half-Life from Model Lake : 7.047E+006  hours   (2.936E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0202          1.06         1000       
   Water     23              360          1000       
   Soil      76.9            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


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