ChemSpider 2D Image | 7-Methyl-5-[(3-methyl-2-buten-1-yl)oxy]-4-propyl-2H-chromen-2-one | C18H22O3

7-Methyl-5-[(3-methyl-2-buten-1-yl)oxy]-4-propyl-2H-chromen-2-one

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID698701

More details:

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

2H-1-Benzopyran-2-one, 7-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-4-propyl- [ACD/Index Name]
7-Methyl-5-[(3-methyl-2-buten-1-yl)oxy]-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methyl-5-[(3-methyl-2-buten-1-yl)oxy]-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthyl-5-[(3-méthyl-2-butén-1-yl)oxy]-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-methyl-5-(3-methylbut-2-enoxy)-4-propylchromen-2-one
7-methyl-5-(3-methylbut-2-enyloxy)-4-propylchromen-2-one
7-Methyl-5-(3-methyl-but-2-enyloxy)-4-propyl-chromen-2-one
7-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-4-propyl-2H-chromen-2-one
MFCD03992459

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

ZINC00304204 [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: 439.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 187.6±23.3 °C
    Index of Refraction: 1.535
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3882.77
    ACD/KOC (pH 5.5): 12903.31
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3882.77
    ACD/KOC (pH 7.4): 12903.31
    Polar Surface Area: 36 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 268.9±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-006 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):  0.3101
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19669 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -3.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6189
   Biowin6 (MITI Non-Linear Model):   0.4946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3155
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 9.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  0.000449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.0347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3180 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.130 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9828
      Log Koc:  3.992 

 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 = 3.517 (BCF = 3285)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        247  hours   (10.29 days)
    Half-Life from Model Lake :       2836  hours   (118.2 days)

 Removal In Wastewater Treatment:
    Total removal:              88.03  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00951         0.362        1000       
   Water     7.39            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  45.4            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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