ChemSpider 2D Image | 4,7-DIMETHYLCOUMARIN | C11H10O2

4,7-DIMETHYLCOUMARIN

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID281976

More details:

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

14002-90-5 [RN]
2H-1-Benzopyran-2-one, 4,7-dimethyl- [ACD/Index Name]
2H-1-Benzopyran-2-one,4,7-dimethyl-
4,7-Dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4,7-Dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4,7-Diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4,7-DIMETHYLCOUMARIN
"4,7-DIMETHYLCHROMEN-2-ONE"
4,7-Dimethyl coumarin
4,7-dimethylchromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC255246 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 314.3±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 129.0±19.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.13
    ACD/KOC (pH 5.5): 729.28
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.13
    ACD/KOC (pH 7.4): 729.28
    Polar Surface Area: 26 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 151.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000261  (Modified Grain method)
    Subcooled liquid VP: 0.000736 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):  348.5
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -3.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6103
   Biowin6 (MITI Non-Linear Model):   0.6589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1968
 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):  0.0981 Pa (0.000736 mm Hg)
  Log Koa (Koawin est  ): 5.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6226 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.603 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): 0.00177 (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 = 1.308 (BCF = 20.31)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.74  hours   (2.739 days)
    Half-Life from Model Lake :      827.9  hours   (34.49 days)

 Removal In Wastewater Treatment:
    Total removal:               4.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.33  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            1.57         1000       
   Water     26.5            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 437 hr

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