ChemSpider 2D Image | 4-HYDROXY-6-METHYLCOUMARIN | C10H8O3

4-HYDROXY-6-METHYLCOUMARIN

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID10506524

More details:






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

13252-83-0 [RN]
2H-1-Benzopyran-2-one, 4-hydroxy-6-methyl- [ACD/Index Name]
4-Hydroxy-6-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-6-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-Hydroxy-6-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-HYDROXY-6-METHYLCOUMARIN
[13252-83-0]
'13252-83-0
2H-1-Benzopyran-2-one,4-hydroxy-6-methyl-
2-Hydroxy-6-methyl-4H-chromen-4-one [ACD/IUPAC Name]
More...

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

MFCD00085738 [DBID]
417351_ALDRICH [DBID]
AF-399/13375268 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-08715]
      White powder Indofine [020566]
    • Safety:

      20/21/22 Novochemy [NC-08715]
      20/21/36/37/39 Novochemy [NC-08715]
      GHS07; GHS09 Novochemy [NC-08715]
      H332; H403 Novochemy [NC-08715]
      IRRITANT Matrix Scientific 038271
      Irritant SynQuest 2H29-1-X5, 63161
      P332+P313; P305+P351+P338 Novochemy [NC-08715]
      R52/53 Novochemy [NC-08715]
      Warning Novochemy [NC-08715]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 359.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 165.0±20.7 °C
Index of Refraction: 1.639
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.43
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 128.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-007  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  5705
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0513
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0352  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7652
   Biowin6 (MITI Non-Linear Model):   0.8301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4091
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 8.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  3.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2061 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.84
      Log Koc:  1.073 

 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 = 0.204 (BCF = 1.601)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+005  hours   (1.452E+004 days)
    Half-Life from Model Lake : 3.802E+006  hours   (1.584E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0587          4.77         1000       
   Water     33.9            360          1000       
   Soil      66              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 582 hr




                    

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