ChemSpider 2D Image | Coumarin, 6-hydroxy-4-methyl- | C10H8O3

Coumarin, 6-hydroxy-4-methyl-

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID67942

More details:






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

2373-31-1 [RN]
2H-1-Benzopyran-2-one, 6-hydroxy-4-methyl- [ACD/Index Name]
6-Hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone
Coumarin, 6-hydroxy-4-methyl-
[2373-31-1]
219-146-3 [EINECS]
2H-1-Benzopyran-2-one,6-hydroxy-4-methyl-
More...

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

544248_ALDRICH [DBID]
A2338/0098680 [DBID]
AIDS018189 [DBID]
AIDS-018189 [DBID]
EU-0065228 [DBID]
ZINC00034930 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 391.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 181.8±19.3 °C
Index of Refraction: 1.611
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.71
ACD/KOC (pH 5.5): 238.41
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.38
ACD/KOC (pH 7.4): 233.03
Polar Surface Area: 47 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 133.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-006  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  9776
       log Kow used: 1.58 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  750 mg/L (37 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11240 mg/L
    Wat Sol (Exper. database match) =  750.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0064  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.6863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6493
 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):  0.00689 Pa (5.17E-005 mm Hg)
  Log Koa (Koawin est  ): 8.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000435 
       Octanol/air (Koa) model:  0.000202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7054 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.390 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): 0.0246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.3
      Log Koc:  2.592 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.877E+005  hours   (2.865E+004 days)
    Half-Life from Model Lake : 7.502E+006  hours   (3.126E+005 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       0.0208          1.42         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 611 hr




                    

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