ChemSpider 2D Image | N-{[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}-L-tryptophan | C18H14ClF3N2O4S

N-{[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}-L-tryptophan

  • Molecular FormulaC18H14ClF3N2O4S
  • Average mass446.828 Da
  • Monoisotopic mass446.031494 Da
  • ChemSpider ID1581168

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Tryptophan, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- [ACD/Index Name]
N-{[4-Chlor-3-(trifluormethyl)phenyl]sulfonyl}-L-tryptophan [German] [ACD/IUPAC Name]
N-{[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}-L-tryptophan [ACD/IUPAC Name]
N-{[4-Chloro-3-(trifluorométhyl)phényl]sulfonyl}-L-tryptophane [French] [ACD/IUPAC Name]
(2S)-2-(([4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL)AMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID
(2S)-2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]-3-(1H-indol-3-yl)propanoic acid
1212378-69-2 [RN]
MFCD09863545 [MDL number]
TQI

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

Density: 1.6±0.1 g/cm3
Boiling Point: 638.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.8±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 7.80
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 286.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.74E-010 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):  1.863
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.187E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0407
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7819  (months      )
   Biowin4 (Primary Survey Model) :   3.0804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4183
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4305
 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):  3.65E-008 Pa (2.74E-010 mm Hg)
  Log Koa (Koawin est  ): 16.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.1 
       Octanol/air (Koa) model:  2.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3715 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.045E+005
      Log Koc:  5.019 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.933E+010  hours   (3.306E+009 days)
    Half-Life from Model Lake : 8.655E+011  hours   (3.606E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000392        1.18         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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