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

3,4-Dimethyl-7-(2-oxopropoxy)-2H-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]
MFCD01880897 [MDL number]
3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one

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

    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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