ChemSpider 2D Image | 1,3-Bis(4-fluorophenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide | C17H14F2N2O3S

1,3-Bis(4-fluorophenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide

  • Molecular FormulaC17H14F2N2O3S
  • Average mass364.366 Da
  • Monoisotopic mass364.069305 Da
  • ChemSpider ID11959499

More details:

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

1,3-Bis(4-fluorophenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide [ACD/IUPAC Name]
1,3-Bis(4-fluorphenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-on-5,5-dioxid [German] [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazol-2(3H)-one, 1,3-bis(4-fluorophenyl)tetrahydro-, 5,5-dioxide [ACD/Index Name]
5,5-Dioxyde de 1,3-bis(4-fluorophényl)tétrahydro-1H-thiéno[3,4-d]imidazol-2(3H)-one [French] [ACD/IUPAC Name]
4,6-bis(4-fluorophenyl)-1,3,4,6,3a,6a-hexahydro-2-thia-4,6-diazapentalene-2,2,5-trione
879928-87-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 581.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.98
ACD/KOC (pH 5.5): 193.42
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.98
ACD/KOC (pH 7.4): 193.42
Polar Surface Area: 66 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 244.9±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.79E-008 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):  285.9
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0459
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5801  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2070
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0885
 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):  1.17E-005 Pa (8.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7098 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9656
      Log Koc:  3.985 

 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 = 0.426 (BCF = 2.666)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.04E+008  hours   (3.35E+007 days)
    Half-Life from Model Lake : 8.771E+009  hours   (3.655E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000136        8.64         1000       
   Water     38.3            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 2.02e+003 hr

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