ChemSpider 2D Image | CHEMBRDG-BB 6135734 | C15H16O4

CHEMBRDG-BB 6135734

  • Molecular FormulaC15H16O4
  • Average mass260.285 Da
  • Monoisotopic mass260.104858 Da
  • ChemSpider ID2632892

More details:






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

2H-1-Benzopyran-2-one, 3,4-dimethyl-7-(1-methyl-2-oxopropoxy)- [ACD/Index Name]
3,4-Dimethyl-7-((3-oxobutan-2-yl)oxy)-2H-chromen-2-one
3,4-Dimethyl-7-(1-methyl-2-oxopropoxy)-2H-chromen-2-one
3,4-Dimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3,4-Diméthyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
314742-02-4 [RN]
CHEMBRDG-BB 6135734
MFCD01881472 [MDL number]
[314742-02-4] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 185.4±28.8 °C
    Index of Refraction: 1.535
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.55
    ACD/KOC (pH 5.5): 439.40
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.55
    ACD/KOC (pH 7.4): 439.40
    Polar Surface Area: 53 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 224.1±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) =  1.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  389.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  138.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
        Subcooled liquid VP: 1.53E-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):  2025
           log Kow used: 1.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6938.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Methacrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.54E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.860E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.18  (KowWin est)
      Log Kaw used:  -4.839  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.019
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4573
       Biowin2 (Non-Linear Model)     :   0.3798
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7330  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3703
       Biowin6 (MITI Non-Linear Model):   0.1477
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3459
     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):  0.00204 Pa (1.53E-005 mm Hg)
      Log Koa (Koawin est  ): 6.019
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00147 
           Octanol/air (Koa) model:  2.56E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0504 
           Mackay model           :  0.105 
           Octanol/air (Koa) model:  2.05E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 263.4677 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.230 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
          Half-Life =     0.030 Days (at 7E11 mol/cm3)
          Half-Life =     43.118 Min
       Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.7
          Log Koc:  1.316 
    
     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 = 0.211 (BCF = 1.625)
           log Kow used: 1.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2670  hours   (111.2 days)
        Half-Life from Model Lake : 2.926E+004  hours   (1219 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0354          0.414        1000       
       Water     47.3            900          1000       
       Soil      52.6            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 611 hr
    
    
    
    
                        

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