ChemSpider 2D Image | 1-Butyl-5-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-1H-pyrazole-4-carboxamide | C12H17ClN4OS

1-Butyl-5-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC12H17ClN4OS
  • Average mass300.808 Da
  • Monoisotopic mass300.081146 Da
  • ChemSpider ID7458398

More details:






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

1-Butyl-5-chlor-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
1-Butyl-5-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
1-Butyl-5-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-méthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxamide, 1-butyl-5-chloro-N-(4,5-dihydro-2-thiazolyl)-3-methyl- [ACD/Index Name]

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

ZINC08038596 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.44
ACD/KOC (pH 5.5): 208.79
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.86
ACD/KOC (pH 7.4): 215.98
Polar Surface Area: 85 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 213.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  7.068
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.8622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1796
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0652
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6841 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1545
      Log Koc:  3.189 

 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 = 2.217 (BCF = 164.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+010  hours   (1.005E+009 days)
    Half-Life from Model Lake : 2.631E+011  hours   (1.096E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.66e-006       4.78         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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