ChemSpider 2D Image | 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one | C14H14O4

3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID764050

More details:

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

156006-10-9 [RN]
2H-1-Benzopyran-2-one, 3,4-dimethyl-7-(2-oxopropoxy)- [ACD/Index Name]
3,4-Dimethyl-7-(2-oxopropoxy)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one [ACD/IUPAC Name]
3,4-Diméthyl-7-(2-oxopropoxy)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one
MFCD01880897 [MDL number]

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

BIM-0001838.P001 [DBID]
CBMicro_001831 [DBID]
MLS000533814 [DBID]
SMR000141252 [DBID]
ZINC00443251 [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: 412.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 184.8±28.8 °C
    Index of Refraction: 1.541
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.46
    ACD/KOC (pH 5.5): 343.18
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.46
    ACD/KOC (pH 7.4): 343.18
    Polar Surface Area: 53 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 207.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  383.2
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9432
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7115
   Biowin6 (MITI Non-Linear Model):   0.7041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2950
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00207 Pa (1.55E-005 mm Hg)
  Log Koa (Koawin est  ): 8.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0498 
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9977 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 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): 0.0769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.29
      Log Koc:  1.936 

 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 = 0.933 (BCF = 8.571)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.91E+005  hours   (7959 days)
    Half-Life from Model Lake : 2.084E+006  hours   (8.683E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.012           0.288        1000       
   Water     26.4            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 960 hr

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