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

4-Amino-N5-(3,5-dimethylphenyl)-N5-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-1,2-thiazole-3,5-dicarboxamide

  • Molecular FormulaC22H22FN5O3S
  • Average mass455.505 Da
  • Monoisotopic mass455.142731 Da
  • ChemSpider ID2439840

More details:

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

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

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

ASN 04450466 [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: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.1±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.05
ACD/KOC (pH 5.5): 181.60
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 181.60
Polar Surface Area: 160 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 326.9±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-018  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  42.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.934E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -20.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2267
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2693
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5383
 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):  2E-012 Pa (1.5E-014 mm Hg)
  Log Koa (Koawin est  ): 22.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+006 
       Octanol/air (Koa) model:  1.01E+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 = 103.4704 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 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    :  2.771E+004
      Log Koc:  4.443 

 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 = 0.664 (BCF = 4.616)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.57E+019  hours   (1.488E+018 days)
    Half-Life from Model Lake : 3.895E+020  hours   (1.623E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.03e-008       2.48         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

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