ChemSpider 2D Image | 2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl [3-(trifluoromethyl)phenyl]acetate | C19H15F3O5

2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl [3-(trifluoromethyl)phenyl]acetate

  • Molecular FormulaC19H15F3O5
  • Average mass380.315 Da
  • Monoisotopic mass380.087158 Da
  • ChemSpider ID6078032

More details:

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

[3-(Trifluorométhyl)phényl]acétate de 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl [3-(trifluoromethyl)phenyl]acetate [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl-[3-(trifluormethyl)phenyl]acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(trifluoromethyl)-, 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl ester [ACD/Index Name]

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

ZINC05668291 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 481.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 236.1±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.79
ACD/KOC (pH 5.5): 2656.51
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.79
ACD/KOC (pH 7.4): 2656.51
Polar Surface Area: 62 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 280.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-008  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  22.26
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4130
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8713  (months      )
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1818
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8366
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.00286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.7756 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.129 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.2
      Log Koc:  2.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.349E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.395  days   
  Kb Half-Life at pH 7:      23.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.338 (BCF = 21.76)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+006  hours   (5.072E+004 days)
    Half-Life from Model Lake : 1.328E+007  hours   (5.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00591         0.797        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.165           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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