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Search term: YQUWDTZFUWILAX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(2,3-Dihydro-1H-indol-1-yl)-1,1,1-trifluoro-3-buten-2-one | C12H10F3NO

4-(2,3-Dihydro-1H-indol-1-yl)-1,1,1-trifluoro-3-buten-2-one

  • Molecular FormulaC12H10F3NO
  • Average mass241.209 Da
  • Monoisotopic mass241.071442 Da
  • ChemSpider ID3807139

More details:

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

3-Buten-2-one, 4-(2,3-dihydro-1H-indol-1-yl)-1,1,1-trifluoro- [ACD/Index Name]
4-(2,3-Dihydro-1H-indol-1-yl)-1,1,1-trifluor-3-buten-2-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1H-indol-1-yl)-1,1,1-trifluoro-3-buten-2-one [ACD/IUPAC Name]
4-(2,3-Dihydro-1H-indol-1-yl)-1,1,1-trifluoro-3-butén-2-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 249.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.4±27.3 °C
Index of Refraction: 1.578
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.14
ACD/KOC (pH 5.5): 1110.19
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.14
ACD/KOC (pH 7.4): 1110.20
Polar Surface Area: 20 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 175.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00455 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):  186.9
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0315
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8010  (months      )
   Biowin4 (Primary Survey Model) :   2.8466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4012
 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):  0.607 Pa (0.00455 mm Hg)
  Log Koa (Koawin est  ): 7.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  8.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.000654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1563 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.2603 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.415 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.242 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.2
      Log Koc:  2.595 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3744  hours   (156 days)
    Half-Life from Model Lake : 4.097E+004  hours   (1707 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.151           4.76         1000       
   Water     20.2            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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