ChemSpider 2D Image | SR 3335 | C13H9F6NO3S2

SR 3335

  • Molecular FormulaC13H9F6NO3S2
  • Average mass405.336 Da
  • Monoisotopic mass404.992798 Da
  • ChemSpider ID1763470

More details:






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

293753-05-6 [RN]
2-Thiophenesulfonamide, N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]- [ACD/Index Name]
N-[4-(1,1,1,3,3,3-Hexafluor-2-hydroxy-2-propanyl)phenyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phenyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phényl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide
SR 3335
[293753-05-6]
http:////www.amadischem.com/proen/563620/
MFCD02724814
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03243391 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 465.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.3±31.5 °C
Index of Refraction: 1.542
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 168.32
ACD/KOC (pH 5.5): 1344.13
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 33.85
ACD/KOC (pH 7.4): 270.30
Polar Surface Area: 103 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 248.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  4.879
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6702
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5607  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2643
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1662
 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):  5.77E-006 Pa (4.33E-008 mm Hg)
  Log Koa (Koawin est  ): 10.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3527 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2688
      Log Koc:  3.429 

 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 = 1.793 (BCF = 62.05)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+006  hours   (8.802E+004 days)
    Half-Life from Model Lake : 2.304E+007  hours   (9.602E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0165          4.81         1000       
   Water     6.47            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 5.7e+003 hr




                    

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