ChemSpider 2D Image | 5,7-DIMETHOXY-4-PROPYL-CHROMEN-2-ONE | C14H16O4

5,7-DIMETHOXY-4-PROPYL-CHROMEN-2-ONE

  • Molecular FormulaC14H16O4
  • Average mass248.274 Da
  • Monoisotopic mass248.104858 Da
  • ChemSpider ID759537

More details:

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

2H-1-Benzopyran-2-one, 5,7-dimethoxy-4-propyl- [ACD/Index Name]
5,7-Dimethoxy-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
5,7-Diméthoxy-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5,7-DIMETHOXY-4-PROPYL-CHROMEN-2-ONE
66346-55-2 [RN]
5,7-dimethoxy-4-propylchromen-2-one
MFCD02209427

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

ZINC00435122 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 412.1±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: 184.3±28.8 °C
    Index of Refraction: 1.530
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 107.47
    ACD/KOC (pH 5.5): 989.96
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.47
    ACD/KOC (pH 7.4): 989.96
    Polar Surface Area: 45 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 217.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  44.38
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -5.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0673
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8304
   Biowin6 (MITI Non-Linear Model):   0.8369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9128
 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):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 8.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.000142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5391 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.3
      Log Koc:  2.649 

 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 = 1.767 (BCF = 58.5)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+004  hours   (572.1 days)
    Half-Life from Model Lake : 1.499E+005  hours   (6246 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0308          0.709        1000       
   Water     18.5            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.664           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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