ChemSpider 2D Image | N,2-Diphenyl-1,3-thiazole-4-carboxamide | C16H12N2OS

N,2-Diphenyl-1,3-thiazole-4-carboxamide

  • Molecular FormulaC16H12N2OS
  • Average mass280.344 Da
  • Monoisotopic mass280.067047 Da
  • ChemSpider ID2025949

More details:

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

4-Thiazolecarboxamide, N,2-diphenyl- [ACD/Index Name]
N,2-Diphenyl-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
N,2-Diphenyl-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
N,2-Diphényl-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
92868-04-7 [RN]
MFCD00141962 [MDL number]

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

Bionet2_000108 [DBID]
ZINC00121761 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.98
    ACD/KOC (pH 5.5): 1560.56
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.90
    ACD/KOC (pH 7.4): 1559.96
    Polar Surface Area: 70 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 216.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-010  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  4.963
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0804
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0951
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3452
 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):  7.4E-006 Pa (5.55E-008 mm Hg)
  Log Koa (Koawin est  ): 15.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2254 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7436
      Log Koc:  3.871 

 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 = 2.462 (BCF = 289.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+010  hours   (6.124E+008 days)
    Half-Life from Model Lake : 1.603E+011  hours   (6.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.09e-005       15.8         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement