ChemSpider 2D Image | 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium | C16H12ClFN3OS

4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

  • Molecular FormulaC16H12ClFN3OS
  • Average mass348.802 Da
  • Monoisotopic mass348.036804 Da
  • ChemSpider ID8238249

  • Charge - Charge

More details:

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

4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium [ACD/IUPAC Name]
4-Amino-2-[(3-chlorophényl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
4-Amino-2-[(3-chlorphenyl)amino]-5-(4-fluorbenzoyl)-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
Thiazolium, 4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)- [ACD/Index Name]
4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium
BRQ

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

Density:
Boiling Point: 558.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 763.79
ACD/KOC (pH 5.5): 4029.01
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 764.00
ACD/KOC (pH 7.4): 4030.13
Polar Surface Area: 98 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  1.923
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -14.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8711
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4309
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2772
 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):  1.13E-005 Pa (8.5E-008 mm Hg)
  Log Koa (Koawin est  ): 18.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  9.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7221 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.89E+004
      Log Koc:  4.461 

 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 = 1.635 (BCF = 43.15)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+013  hours   (5.528E+011 days)
    Half-Life from Model Lake : 1.447E+014  hours   (6.031E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       2.06e-009       2.4          1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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