ChemSpider 2D Image | 3,4,7-Trimethyl-2H-chromen-2-one | C12H12O2

3,4,7-Trimethyl-2H-chromen-2-one

  • Molecular FormulaC12H12O2
  • Average mass188.223 Da
  • Monoisotopic mass188.083725 Da
  • ChemSpider ID18966845

More details:

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

14002-93-8 [RN]
2H-1-Benzopyran-2-one, 3,4,7-trimethyl- [ACD/Index Name]
3,4,7-Trimethyl-2H-1-benzopyran-2-one
3,4,7-Trimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4,7-Trimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3,4,7-Triméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-BENZOPYRAN-2-ONE,3,4,7-TRIMETHYL-
3,4,7-trimethylchromen-2-one
3,4,7-trimethylcou-marin
3,4,7-Trimethylcoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.0 g/cm3
Boiling Point: 322.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 56.4±0.0 kJ/mol
Flash Point: 132.7±0.0 °C
Index of Refraction: 1.550
Molar Refractivity: 54.0±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.65
ACD/KOC (pH 5.5): 1851.06
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.65
ACD/KOC (pH 7.4): 1851.06
Polar Surface Area: 26 Å2
Polarizability: 21.4±0.0 10-24cm3
Surface Tension: 36.6±0.0 dyne/cm
Molar Volume: 169.3±0.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000406  (Modified Grain method)
    Subcooled liquid VP: 0.000956 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):  350.3
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -3.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8316
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.5536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3052
 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):  0.127 Pa (0.000956 mm Hg)
  Log Koa (Koawin est  ): 5.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-005 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000849 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9080 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  546.9
      Log Koc:  2.738 

 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 = 1.239 (BCF = 17.35)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.82  hours   (2.326 days)
    Half-Life from Model Lake :      724.3  hours   (30.18 days)

 Removal In Wastewater Treatment:
    Total removal:               3.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.03  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0356          0.296        1000       
   Water     26.9            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.194           3.24e+003    0          
     Persistence Time: 430 hr

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