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]
3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one
314742-02-4 [RN]
CHEMBRDG-BB 6135734
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    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

    Click to predict properties on the Chemicalize site


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