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Search term: MF = 'C_{16}H_{15}F_{3}N_{2}O_{5}S'
ChemSpider 2D Image | 2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-{[3-(trifluoromethyl)phenyl]sulfonyl}-beta-alaninate | C16H15F3N2O5S

2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-{[3-(trifluoromethyl)phenyl]sulfonyl}-β-alaninate

  • Molecular FormulaC16H15F3N2O5S
  • Average mass404.361 Da
  • Monoisotopic mass404.065369 Da
  • ChemSpider ID2823515

More details:

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

2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-{[3-(trifluoromethyl)phenyl]sulfonyl}-β-alaninate [ACD/IUPAC Name]
2-Oxo-2-(1H-pyrrol-2-yl)ethyl-N-{[3-(trifluormethyl)phenyl]sulfonyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{[3-(Trifluorométhyl)phényl]sulfonyl}-β-alaninate de 2-oxo-2-(1H-pyrrol-2-yl)éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]-, 2-oxo-2-(1H-pyrrol-2-yl)ethyl ester [ACD/Index Name]
2-OXO-2-(1H-PYRROL-2-YL)ETHYL 3-[3-(TRIFLUOROMETHYL)BENZENESULFONAMIDO]PROPANOATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.95
ACD/KOC (pH 5.5): 572.00
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.75
ACD/KOC (pH 7.4): 569.79
Polar Surface Area: 114 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 280.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  134.5
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2156
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9104  (months      )
   Biowin4 (Primary Survey Model) :   3.1967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0260
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  5.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5198 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5478
      Log Koc:  3.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.623E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.336  days   
  Kb Half-Life at pH 7:      83.365  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.340 (BCF = 0.4566)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+010  hours   (1.214E+009 days)
    Half-Life from Model Lake : 3.179E+011  hours   (1.325E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.37e-005       2.28         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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