ChemSpider 2D Image | N-[3-(4-Methylphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-yl]acetamide | C21H18N4OS

N-[3-(4-Methylphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-yl]acetamide

  • Molecular FormulaC21H18N4OS
  • Average mass374.459 Da
  • Monoisotopic mass374.120117 Da
  • ChemSpider ID1235213

More details:

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

Acetamide, N-[3-(4-methylphenyl)-1-(4-phenyl-2-thiazolyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
N-[3-(4-Methylphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-yl]acetamid [German] [ACD/IUPAC Name]
N-[3-(4-Methylphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-yl]acetamide [ACD/IUPAC Name]
N-[3-(4-Méthylphényl)-1-(4-phényl-1,3-thiazol-2-yl)-1H-pyrazol-5-yl]acétamide [French] [ACD/IUPAC Name]
74101-30-7 [RN]
Acetamide, N-(3-(4-methylphenyl)-1-(4-phenyl-2-thiazolyl)-1H-pyrazol-5-yl)-
N-(3-(4-Methylphenyl)-1-(4-phenyl-2-thiazolyl)-1H-pyrazol-5-yl)acetamide
N-[5-(4-METHYLPHENYL)-2-(4-PHENYL-1,3-THIAZOL-2-YL)PYRAZOL-3-YL]ACETAMIDE
ZINC01415853

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

BRN 1170469 [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: 1.683
Molar Refractivity: 110.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 664.42
ACD/KOC (pH 5.5): 3646.74
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 664.42
ACD/KOC (pH 7.4): 3646.74
Polar Surface Area: 88 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 291.4±7.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-014  (Modified Grain method)
    Subcooled liquid VP: 3.48E-011 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):  1.673
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -17.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9622
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0147
 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):  4.64E-009 Pa (3.48E-011 mm Hg)
  Log Koa (Koawin est  ): 21.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  647 
       Octanol/air (Koa) model:  8.45E+008 
   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 = 200.2380 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1.082E+005
      Log Koc:  5.034 

 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 = 2.384 (BCF = 241.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+016  hours   (6.64E+014 days)
    Half-Life from Model Lake : 1.738E+017  hours   (7.243E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       2.41e-008       1.28         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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