ChemSpider 2D Image | AE2460000 | C11H13F3N2O3S

AE2460000

  • Molecular FormulaC11H13F3N2O3S
  • Average mass310.293 Da
  • Monoisotopic mass310.059906 Da
  • ChemSpider ID37346

More details:

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

258-767-4 [EINECS]
5'-(1,1,1-Trifluoromethanesulfonamido)acet-2',4'-xylidide
53780-34-0 [RN]
5-Acetamido-2,4-dimethyltrifluoromethanesulfonanilide
Acetamide, N-[2,4-dimethyl-5-[[(trifluoromethyl)sulfonyl]amino]phenyl]- [ACD/Index Name]
AE2460000
MEFLUIDIDE
MFCD01632752 [MDL number]
N-(2,4-Dimethyl-5-{[(trifluormethyl)sulfonyl]amino}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-5-{[(trifluoromethyl)sulfonyl]amino}phenyl)acetamide [ACD/IUPAC Name]
More...

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

2819120 [DBID]
499DH82Q8O [DBID]
BRN 2819120 [DBID]
EPA Pesticide Chemical Code 114002 [DBID]
MBR 12325 [DBID]
UNII:499DH82Q8O [DBID]
UNII-499DH82Q8O [DBID]
VEL 3973 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.540
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 15.20
ACD/KOC (pH 5.5): 144.37
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 11.16
Polar Surface Area: 84 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 211.9±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) =  2.72
    Log Kow (Exper. database match) =  2.02
       Exper. Ref:  Comer,J et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    MP  (exp database):  184 deg C
    Subcooled liquid VP: 1.06E-006 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):  201.3
       log Kow used: 2.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  180 mg/L (23 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.403 mg/L
    Wat Sol (Exper. database match) =  180.00
       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 :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.726E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (exp database)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3989
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7966  (months      )
   Biowin4 (Primary Survey Model) :   3.1940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0676
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7458
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.6
      Log Koc:  2.887 

 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 = 0.855 (BCF = 7.168)
       log Kow used: 2.02 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.057E+007  hours   (3.357E+006 days)
    Half-Life from Model Lake :  8.79E+008  hours   (3.662E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.000187        1.28         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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