ChemSpider 2D Image | 8-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one | C16H15F3O3

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

  • Molecular FormulaC16H15F3O3
  • Average mass312.284 Da
  • Monoisotopic mass312.097321 Da
  • ChemSpider ID1116761

More details:

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

2H-1-Benzopyran-2-one, 8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4-(trifluoromethyl)- [ACD/Index Name]
8-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4-(trifluormethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one [ACD/IUPAC Name]
8-Méthyl-7-[(3-méthyl-2-butén-1-yl)oxy]-4-(trifluorométhyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-methyl-7-(3-methylbut-2-enoxy)-4-(trifluoromethyl)chromen-2-one
8-methyl-7-(3-methylbut-2-enyloxy)-4-(trifluoromethyl)chromen-2-one
8-Methyl-7-(3-methyl-but-2-enyloxy)-4-trifluoromethyl-chromen-2-one
8-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
MFCD03713178

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

ZINC01165218 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 169.5±22.8 °C
    Index of Refraction: 1.513
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 757.86
    ACD/KOC (pH 5.5): 4006.91
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 757.86
    ACD/KOC (pH 7.4): 4006.91
    Polar Surface Area: 36 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 247.9±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.6672
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15888 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 :   1.81E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -3.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4392
   Biowin2 (Non-Linear Model)     :   0.4525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0033  (months      )
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3431
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 8.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.00215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.6808 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.24E+004
      Log Koc:  4.094 

 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 = 3.080 (BCF = 1203)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.97  hours   (2.457 days)
    Half-Life from Model Lake :      791.4  hours   (32.98 days)

 Removal In Wastewater Treatment:
    Total removal:              74.74  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.88  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0117          0.456        1000       
   Water     9.03            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  22.6            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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