ChemSpider 2D Image | FITM | C18H18FN5OS

FITM

  • Molecular FormulaC18H18FN5OS
  • Average mass371.432 Da
  • Monoisotopic mass371.121613 Da
  • ChemSpider ID17593210

More details:

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

4-Fluor-N-{4-[6-(isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-N-methylbenzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-{4-[6-(isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-N-methylbenzamide [ACD/IUPAC Name]
4-Fluoro-N-{4-[6-(isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-N-méthylbenzamide [French] [ACD/IUPAC Name]
4-fluoro-N-methyl-N-(4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1,3-thiazol-2-yl)benzamide
932737-65-0 [RN]
Benzamide, 4-fluoro-N-methyl-N-[4-[6-[(1-methylethyl)amino]-4-pyrimidinyl]-2-thiazolyl]- [ACD/Index Name]
FITM
1073897-80-9 [RN]
4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
4-fluoro-N-methyl-N-[4-[6-[(1-methylethyl)amino]-4-pyrimidinyl]-2-thiazolyl]-benzamide
More...
  • Experimental Physico-chemical Properties

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.9±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.35
ACD/KOC (pH 5.5): 1483.37
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.99
ACD/KOC (pH 7.4): 1488.39
Polar Surface Area: 99 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 278.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  5.217
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.925E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7822  (months      )
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3985
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0822
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 19.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  1.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1745 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.11E+004
      Log Koc:  4.045 

 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 = 1.955 (BCF = 90.12)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.563E+014  hours   (3.984E+013 days)
    Half-Life from Model Lake : 1.043E+016  hours   (4.347E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       7.16e-010       8.23         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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