ChemSpider 2D Image | PERFLUIDONE | C14H12F3NO4S2

PERFLUIDONE

  • Molecular FormulaC14H12F3NO4S2
  • Average mass379.375 Da
  • Monoisotopic mass379.015991 Da
  • ChemSpider ID34724

More details:






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

1,1,1-Trifluor-N-[2-methyl-4-(phenylsulfonyl)phenyl]methansulfonamid [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2'-methyl-4'-(phenylsulfonyl)methanesulfonanilide
1,1,1-Trifluoro-2'-methyl-4'-(phenylsulphonyl)methanesulphonanilide
1,1,1-Trifluoro-4'-(phenylsulfonyl)methanesulfono-o-toluidide (8CI)
1,1,1-Trifluoro-N-(2-methyl-4-(phenylsulfonyl)phenyl)methanesulfonamide
1,1,1-Trifluoro-N-[2-methyl-4-(phenylsulfonyl)phenyl]methanesulfonamide [ACD/IUPAC Name]
1,1,1-Trifluoro-N-[2-méthyl-4-(phénylsulfonyl)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]
253-718-3 [EINECS]
2-Methyl-4-phenylsulfonyltrifluoromethanesulfonanilide
37924-13-3 [RN]
More...

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

BRN 2180629 [DBID]
Caswell No. 903D [DBID]
EPA Pesticide Chemical Code 108001 [DBID]
MBR 8251 [DBID]
SB 1528 [DBID]
WL 43423 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 471.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 7.62
ACD/KOC (pH 5.5): 43.46
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 33.26
Polar Surface Area: 97 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 251.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-009  (Modified Grain method)
    MP  (exp database):  143 deg C
    VP  (exp database):  9.00E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000132 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9743
       log Kow used: 4.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8748 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.49E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.621E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -5.514  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2293
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7950  (months      )
   Biowin4 (Primary Survey Model) :   2.9624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2571
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 9.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7328 E-12 cm3/molecule-sec
      Half-Life =     0.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5941
      Log Koc:  3.774 

 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 = 2.568 (BCF = 369.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.523E+004  hours   (634.5 days)
    Half-Life from Model Lake : 1.663E+005  hours   (6928 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.201           21.9         1000       
   Water     10.2            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  5.45            1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

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