ChemSpider 2D Image | KW-7158 | C16H12F3NO5S2

KW-7158

  • Molecular FormulaC16H12F3NO5S2
  • Average mass419.395 Da
  • Monoisotopic mass419.010895 Da
  • ChemSpider ID8020695
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-3,3,3-Trifluoro-2-hydroxy-2-méthyl-N-(10-oxo-5,5-dioxydo-4,10-dihydrothiéno[3,2-c][1]benzothiépin-9-yl)propanamide [French] [ACD/IUPAC Name]
(2S)-N-(5,5-Dioxido-10-oxo-4,10-dihydrothieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluor-2-hydroxy-2-methylpropanamid [German] [ACD/IUPAC Name]
(2S)-N-(5,5-Dioxido-10-oxo-4,10-dihydrothieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ACD/IUPAC Name]
214764-26-8 [RN]
KW-7158
Propanamide, N-(4,10-dihydro-5,5-dioxido-10-oxothieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methyl-, (2S)- [ACD/Index Name]
S2T07V1P1G
3,3,3-Trifluoro-2-hydroxy-2-methyl-N-(4,9,9-trioxo-9,10-dihydro-4H-3,9λ*6*-dithia-benzo[f]azulen-5-yl)-propionamide
UNII:S2T07V1P1G
UNII-S2T07V1P1G

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 718.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.79
ACD/KOC (pH 5.5): 227.72
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.77
ACD/KOC (pH 7.4): 227.39
Polar Surface Area: 137 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 256.4±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-015  (Modified Grain method)
    Subcooled liquid VP: 8.38E-013 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):  0.1848
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.436E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0605
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4706  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1856
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0220
 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):  1.12E-010 Pa (8.38E-013 mm Hg)
  Log Koa (Koawin est  ): 17.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  8.55E+004 
   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 =  31.9625 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.016 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    :  70.1
      Log Koc:  1.846 

 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 = 1.155 (BCF = 14.28)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.401E+012  hours   (2.25E+011 days)
    Half-Life from Model Lake : 5.892E+013  hours   (2.455E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000699        8.03         1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.526           3.89e+004    0          
     Persistence Time: 7.53e+003 hr




                    

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