ChemSpider 2D Image | 2-(4-Chloro-3-methyl-1H-pyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide | C10H11ClN4OS

2-(4-Chloro-3-methyl-1H-pyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC10H11ClN4OS
  • Average mass270.738 Da
  • Monoisotopic mass270.034210 Da
  • ChemSpider ID3960444

More details:

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

1H-Pyrazole-1-acetamide, 4-chloro-3-methyl-N-(4-methyl-2-thiazolyl)- [ACD/Index Name]
2-(4-Chlor-3-methyl-1H-pyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methyl-1H-pyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(4-Chloro-3-méthyl-1H-pyrazol-1-yl)-N-(4-méthyl-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-(4-chloro-3-methylpyrazolyl)-N-(4-methyl(1,3-thiazol-2-yl))acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.31
ACD/KOC (pH 5.5): 427.08
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 22.78
ACD/KOC (pH 7.4): 292.12
Polar Surface Area: 88 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 180.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.06E-007 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):  51.38
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3313.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -12.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.7299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1904  (months      )
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0425
 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):  0.000121 Pa (9.06E-007 mm Hg)
  Log Koa (Koawin est  ): 15.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9288 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.9
      Log Koc:  2.346 

 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 = 1.596 (BCF = 39.47)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+011  hours   (9.467E+009 days)
    Half-Life from Model Lake : 2.479E+012  hours   (1.033E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.8e-008        7.56         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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