Found 1 result

Search term: OYFQARLFQPKSIY-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{4-[2-Fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl}-4-(4-pyrimidinylamino)benzamide | C21H13F4N5O2S

N-{4-[2-Fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl}-4-(4-pyrimidinylamino)benzamide

  • Molecular FormulaC21H13F4N5O2S
  • Average mass475.419 Da
  • Monoisotopic mass475.072601 Da
  • ChemSpider ID9859053

More details:

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

Benzamide, N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-thiazolyl]-4-(4-pyrimidinylamino)- [ACD/Index Name]
N-{4-[2-Fluor-3-(trifluormethoxy)phenyl]-1,3-thiazol-2-yl}-4-(4-pyrimidinylamino)benzamid [German] [ACD/IUPAC Name]
N-{4-[2-Fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl}-4-(4-pyrimidinylamino)benzamide [ACD/IUPAC Name]
N-{4-[2-Fluoro-3-(trifluorométhoxy)phényl]-1,3-thiazol-2-yl}-4-(4-pyrimidinylamino)benzamide [French] [ACD/IUPAC Name]
N-{4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl}-4-(pyrimidin-4-ylamino)benzamide
CHEMBL247606
N-(4-(2-fluoro-3-(trifluoromethoxy)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide

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: 1.652
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1522.67
ACD/KOC (pH 5.5): 6356.84
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 528.44
ACD/KOC (pH 7.4): 2206.13
Polar Surface Area: 117 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 313.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.09834
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -18.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7009
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3782
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8813
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 23.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  8.04E+010 
   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 = 164.4323 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 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    :  2.69E+005
      Log Koc:  5.430 

 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 = 2.924 (BCF = 839.3)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.333E+017  hours   (1.389E+016 days)
    Half-Life from Model Lake : 3.636E+018  hours   (1.515E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       3.76e-010       1.56         1000       
   Water     3.33            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement