ChemSpider 2D Image | 4-Methylcoumarin | C10H8O2

4-Methylcoumarin

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID11340

More details:

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

210-141-1 [EINECS]
2H-1-Benzopyran-2-one, 4-methyl- [ACD/Index Name]
4-Methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Methyl-chromen-2-one
4-Methylcoumarin
607-71-6 [RN]
MFCD00185474 [MDL number]
[607-71-6] [RN]
More...

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

2YZ8R79U9H [DBID]
AIDS124283 [DBID]
AIDS-124283 [DBID]
BAS 00231919 [DBID]
BRN 0121648 [DBID]
NSC 20100 [DBID]
NSC20100 [DBID]
UNII:2YZ8R79U9H [DBID]
ZINC00300858 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 296.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 120.6±16.1 °C
Index of Refraction: 1.572
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.84
ACD/KOC (pH 5.5): 395.64
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.84
ACD/KOC (pH 7.4): 395.64
Polar Surface Area: 26 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 135.1±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000788  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  1189
       log Kow used: 2.06 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  621 mg/L (37 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.52 mg/L
    Wat Sol (Exper. database match) =  621.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6188
   Biowin6 (MITI Non-Linear Model):   0.7061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4731
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 5.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  6.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  5.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4416 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.956 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
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.6
      Log Koc:  2.383 

 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 = 0.886 (BCF = 7.696)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.27  hours   (2.886 days)
    Half-Life from Model Lake :      861.8  hours   (35.91 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           1.61         1000       
   Water     31.2            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 405 hr

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