ChemSpider 2D Image | 4-Amino-N~5~-{1-[(4-fluorobenzyl)amino]-1-oxo-2-propanyl}-N~5~-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide | C22H22FN5O3S

4-Amino-N5-{1-[(4-fluorobenzyl)amino]-1-oxo-2-propanyl}-N5-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

  • Molecular FormulaC22H22FN5O3S
  • Average mass455.505 Da
  • Monoisotopic mass455.142731 Da
  • ChemSpider ID2441579

More details:

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

3,5-Isothiazoledicarboxamide, 4-amino-N5-[2-[[(4-fluorophenyl)methyl]amino]-1-methyl-2-oxoethyl]-N5-(2-methylphenyl)- [ACD/Index Name]
4-Amino-N5-{1-[(4-fluorbenzyl)amino]-1-oxo-2-propanyl}-N5-(2-methylphenyl)-1,2-thiazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
4-Amino-N5-{1-[(4-fluorobenzyl)amino]-1-oxo-2-propanyl}-N5-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide [ACD/IUPAC Name]
4-Amino-N5-{1-[(4-fluorobenzyl)amino]-1-oxo-2-propanyl}-N5-(2-méthylphényl)-1,2-thiazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]

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

ASN 04606123 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.20
ACD/KOC (pH 5.5): 208.51
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.20
ACD/KOC (pH 7.4): 208.51
Polar Surface Area: 160 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 327.5±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-017  (Modified Grain method)
    Subcooled liquid VP: 2.32E-014 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):  54.45
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  690.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -20.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1721
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4022
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5333
 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):  3.09E-012 Pa (2.32E-014 mm Hg)
  Log Koa (Koawin est  ): 22.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+005 
       Octanol/air (Koa) model:  6.22E+009 
   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 =  37.5578 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.417 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    :  2.948E+004
      Log Koc:  4.470 

 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 = 0.564 (BCF = 3.668)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.968E+019  hours   (1.237E+018 days)
    Half-Life from Model Lake : 3.238E+020  hours   (1.349E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.53e-008       6.84         1000       
   Water     33.6            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 2.26e+003 hr

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