ChemSpider 2D Image | TCMDC-125304 | C24H25F3N4O2S

TCMDC-125304

  • Molecular FormulaC24H25F3N4O2S
  • Average mass490.541 Da
  • Monoisotopic mass490.165039 Da
  • ChemSpider ID11036315

More details:

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

N2-[3-(2-Methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-morpholinyl)-5-(trifluormethyl)phenyl]alaninamid [German] [ACD/IUPAC Name]
N2-[3-(2-Methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]alaninamide [ACD/IUPAC Name]
N2-[3-(2-Méthyl-1,3-thiazol-4-yl)phényl]-N-[2-(4-morpholinyl)-5-(trifluorométhyl)phényl]alaninamide [French] [ACD/IUPAC Name]
N2-[3-(2-Methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]alaninamide
Propanamide, 2-[[3-(2-methyl-4-thiazolyl)phenyl]amino]-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
TCMDC-125304
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.240833429 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 695.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1156.68
ACD/KOC (pH 5.5): 5408.30
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1167.70
ACD/KOC (pH 7.4): 5459.86
Polar Surface Area: 95 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 364.3±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-014  (Modified Grain method)
    Subcooled liquid VP: 1.73E-011 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):  0.06905
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -16.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5280
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5964  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6737
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2024
 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):  2.31E-009 Pa (1.73E-011 mm Hg)
  Log Koa (Koawin est  ): 21.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+003 
       Octanol/air (Koa) model:  6.68E+008 
   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 = 181.5154 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 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    :  1.031E+006
      Log Koc:  6.013 

 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 = 2.975 (BCF = 944.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+015  hours   (1.021E+014 days)
    Half-Life from Model Lake : 2.674E+016  hours   (1.114E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       7.82e-008       1.41         1000       
   Water     3.25            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  9.38            3.89e+004    0          
     Persistence Time: 8.98e+003 hr

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