ChemSpider 2D Image | 1,1,1-Trifluoro-4-(2-thienyl)-4-thioxo-2-butanone | C8H5F3OS2

1,1,1-Trifluoro-4-(2-thienyl)-4-thioxo-2-butanone

  • Molecular FormulaC8H5F3OS2
  • Average mass238.250 Da
  • Monoisotopic mass237.973389 Da
  • ChemSpider ID164242

More details:






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

1,1,1-Trifluor-4-(2-thienyl)-4-thioxo-2-butanon [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(2-thienyl)-4-thioxo-2-butanone [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(2-thiényl)-4-thioxo-2-butanone [French] [ACD/IUPAC Name]
2-Butanone, 1,1,1-trifluoro-4-(2-thienyl)-4-thioxo- [ACD/Index Name]
13801-41-7 [RN]
16003-59-1 [RN]
Thiothenoyltrifluoraceton
Thiothenoyltrifluoroacetone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 269.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.6±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.56
ACD/KOC (pH 5.5): 868.80
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.56
ACD/KOC (pH 7.4): 868.80
Polar Surface Area: 77 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 164.8±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    Subcooled liquid VP: 0.00477 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):  2094
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  628.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -3.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1205
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2473
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 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):  0.636 Pa (0.00477 mm Hg)
  Log Koa (Koawin est  ): 4.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  8.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  6.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1222 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.28
      Log Koc:  1.684 

 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 = 0.308 (BCF = 2.031)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.47  hours   (2.645 days)
    Half-Life from Model Lake :      821.8  hours   (34.24 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.997           12.2         1000       
   Water     46.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 672 hr




                    

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