ChemSpider 2D Image | 1-[2,5-Dimethyl-1-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethanone | C19H20F3NO2

1-[2,5-Dimethyl-1-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethanone

  • Molecular FormulaC19H20F3NO2
  • Average mass351.363 Da
  • Monoisotopic mass351.144623 Da
  • ChemSpider ID2567239

More details:

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

1-[2,5-Dimethyl-1-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-[2,5-Dimethyl-1-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-[2,5-Diméthyl-1-(2,2,4-triméthyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-(2,3-dihydro-2,2,4-trimethyl-7-benzofuranyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2,2,2-trifluoro- [ACD/Index Name]
1-[2,5-dimethyl-1-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluoro-1-ethanone
1-[2,5-dimethyl-1-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-one
1-[2,5-dimethyl-1-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone
866008-61-9 [RN]
MFCD05670146 [MDL number]
MS-2744

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

Density: 1.2±0.1 g/cm3
Boiling Point: 428.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 212.9±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5919.22
ACD/KOC (pH 5.5): 17449.33
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5919.22
ACD/KOC (pH 7.4): 17449.33
Polar Surface Area: 31 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 32.6±7.0 dyne/cm
Molar Volume: 282.5±7.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  0.07211
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -8.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2333
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3176  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6937  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1937
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3946
 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):  0.00125 Pa (9.37E-006 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0798 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6920 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.39E+004
      Log Koc:  4.806 

 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 = 2.901 (BCF = 796.7)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.408E+007  hours   (1.42E+006 days)
    Half-Life from Model Lake : 3.718E+008  hours   (1.549E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       3.98e-005       1.28         1000       
   Water     1.51            4.32e+003    1000       
   Soil      64.7            8.64e+003    1000       
   Sediment  33.8            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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