ChemSpider 2D Image | 4,4,4-Trifluoro-1-(3-thienyl)-1,3-butanedione | C8H5F3O2S

4,4,4-Trifluoro-1-(3-thienyl)-1,3-butanedione

  • Molecular FormulaC8H5F3O2S
  • Average mass222.184 Da
  • Monoisotopic mass221.996231 Da
  • ChemSpider ID312388

More details:

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

1,3-Butanedione, 4,4,4-trifluoro-1- (3-thienyl)-
1,3-Butanedione, 4,4,4-trifluoro-1-(3-thienyl)- [ACD/Index Name]
4,4,4-Trifluor-1-(3-thienyl)-1,3-butandion [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(3-thienyl)-1,3-butanedione [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(3-thiényl)-1,3-butanedione [French] [ACD/IUPAC Name]
4,4,4-TRIFLUORO-1-(3-THIENYL)BUTANE-1,3-DIONE
4,4,4-Trifluoro-1-(thiophen-3-yl)butane-1,3-dione
4,4,4-trifluoro-1-thiophen-3-ylbutane-1,3-dione
4,4,4-TRIFLUORO-1-THIOPHEN-3-YL-BUTANE-1,3-DIONE
77611-51-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC523487 [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: 250.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.5±25.9 °C
Index of Refraction: 1.478
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 33.03
ACD/KOC (pH 5.5): 346.25
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.53
Polar Surface Area: 62 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 157.0±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0069  (Modified Grain method)
    Subcooled liquid VP: 0.0162 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):  6400
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5867.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -5.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1350
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4128
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2080
 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):  2.16 Pa (0.0162 mm Hg)
  Log Koa (Koawin est  ): 6.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-006 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-005 
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7645 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.37
      Log Koc:  1.536 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+004  hours   (1290 days)
    Half-Life from Model Lake : 3.377E+005  hours   (1.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.265           29.3         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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