ChemSpider 2D Image | 8-Methyl-7-propoxy-4-propyl-2H-chromen-2-one | C16H20O3

8-Methyl-7-propoxy-4-propyl-2H-chromen-2-one

  • Molecular FormulaC16H20O3
  • Average mass260.328 Da
  • Monoisotopic mass260.141235 Da
  • ChemSpider ID2176706

More details:

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

2H-1-Benzopyran-2-one, 8-methyl-7-propoxy-4-propyl- [ACD/Index Name]
8-Methyl-7-propoxy-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Methyl-7-propoxy-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
8-Méthyl-7-propoxy-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
429621-31-8 [RN]
8-methyl-7-propoxy-4-propylchromen-2-one
8-Methyl-7-propoxy-4-propyl-chromen-2-one
MFCD02921689

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

ZINC04725265 [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: 396.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 167.4±22.5 °C
    Index of Refraction: 1.527
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1167.79
    ACD/KOC (pH 5.5): 5460.32
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1167.79
    ACD/KOC (pH 7.4): 5460.32
    Polar Surface Area: 36 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 242.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  2.202
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -4.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9844
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7392
   Biowin6 (MITI Non-Linear Model):   0.7525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4946
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.00961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0200 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 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): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3518
      Log Koc:  3.546 

 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 = 2.883 (BCF = 763.1)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      429.1  hours   (17.88 days)
    Half-Life from Model Lake :       4816  hours   (200.7 days)

 Removal In Wastewater Treatment:
    Total removal:              63.65  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.03  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0504          1.31         1000       
   Water     14.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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