ChemSpider 2D Image | Ethyl 2-(benzylamino)-3,3,3-trifluoro-N-[(4-methylphenyl)sulfonyl]alaninate | C19H21F3N2O4S

Ethyl 2-(benzylamino)-3,3,3-trifluoro-N-[(4-methylphenyl)sulfonyl]alaninate

  • Molecular FormulaC19H21F3N2O4S
  • Average mass430.441 Da
  • Monoisotopic mass430.117401 Da
  • ChemSpider ID2995949

More details:

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

2-(Benzylamino)-3,3,3-trifluoro-N-[(4-méthylphényl)sulfonyl]alaninate d'éthyle [French] [ACD/IUPAC Name]
Alanine, 3,3,3-trifluoro-N-[(4-methylphenyl)sulfonyl]-2-[(phenylmethyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-(benzylamino)-3,3,3-trifluoro-N-[(4-methylphenyl)sulfonyl]alaninate [ACD/IUPAC Name]
Ethyl-2-(benzylamino)-3,3,3-trifluor-N-[(4-methylphenyl)sulfonyl]alaninat [German] [ACD/IUPAC Name]
255872-12-9 [RN]
AC1MXKQ9
AGN-PC-0KAENZ
AKOS003311247
AKOS022131262
ethyl (2S)-2-(benzylamino)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 513.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±32.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 8.34
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 980.56
    ACD/KOC (pH 5.5): 3914.02
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 43.34
    ACD/KOC (pH 7.4): 172.99
    Polar Surface Area: 93 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 328.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-010  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  45.9
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -6.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3490
   Biowin2 (Non-Linear Model)     :   0.0507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6347  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0379
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2224
 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):  9.35E-006 Pa (7.01E-008 mm Hg)
  Log Koa (Koawin est  ): 9.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.0019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4172 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.692E+005
      Log Koc:  5.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.683 (BCF = 48.14)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+005  hours   (1.301E+004 days)
    Half-Life from Model Lake : 3.407E+006  hours   (1.419E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0535          15.6         1000       
   Water     7.29            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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