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Search term: UIAHBWHJZBKBPH-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MFCD01183976 | C18H12F3NO4S

MFCD01183976

  • Molecular FormulaC18H12F3NO4S
  • Average mass395.352 Da
  • Monoisotopic mass395.043915 Da
  • ChemSpider ID2145134

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2-({2,5-Dioxo-1-[3-(trifluormethyl)phenyl]-3-pyrrolidinyl}sulfanyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}sulfanyl)benzoic acid [ACD/IUPAC Name]
2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid
2-(2,5-DIOXO-1-(3-TRIFLUOROMETHYL-PHENYL)-PYRROLIDIN-3-YLSULFANYL)-BENZOIC ACID
Acide 2-({2,5-dioxo-1-[3-(trifluorométhyl)phényl]-3-pyrrolidinyl}sulfanyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl]thio]- [ACD/Index Name]
MFCD01183976
2-((2,5-dioxo-1-(3-(trifluoromethyl)phenyl)pyrrolidin-3-yl)thio)benzoic acid
2-({2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}thio)benzoic acid
2-[2,5-Dioxo-1-(3-trifluoromethyl-phenyl)-pyrrolidin-3-ylsulfanyl]-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0046026 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 617.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 327.0±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 12.07
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.16
    Polar Surface Area: 100 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 253.4±5.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  32.32
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.448E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2158
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9004  (months      )
   Biowin4 (Primary Survey Model) :   3.0107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0630
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2577
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 14.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  27.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1291 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1642
      Log Koc:  3.215 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+010  hours   (9.96E+008 days)
    Half-Life from Model Lake : 2.608E+011  hours   (1.087E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00252         6.91         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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