ChemSpider 2D Image | N~3~,N~3~-Diethyl-1-methyl-N~5~-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]-1H-pyrazole-3,5-dicarboxamide | C17H25N5O2S

N3,N3-Diethyl-1-methyl-N5-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]-1H-pyrazole-3,5-dicarboxamide

  • Molecular FormulaC17H25N5O2S
  • Average mass363.478 Da
  • Monoisotopic mass363.172882 Da
  • ChemSpider ID12555476

More details:

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

1H-Pyrazole-3,5-dicarboxamide, N5-[4-(1,1-dimethylethyl)-2-thiazolyl]-N3,N3-diethyl-1-methyl- [ACD/Index Name]
N3,N3-Diethyl-1-methyl-N5-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]-1H-pyrazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
N3,N3-Diethyl-1-methyl-N5-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]-1H-pyrazole-3,5-dicarboxamide [ACD/IUPAC Name]
N3,N3-Diéthyl-1-méthyl-N5-[4-(2-méthyl-2-propanyl)-1,3-thiazol-2-yl]-1H-pyrazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]
[3-(N,N-diethylcarbamoyl)-1-methylpyrazol-5-yl]-N-[4-(tert-butyl)(1,3-thiazol-2-yl)]carboxamide
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid 5-[(4-tert-butyl-thiazol-2-yl)-amide] 3-diethylamide
N5-(4-tert-butyl-1,3-thiazol-2-yl)-N3,N3-diethyl-1-methyl-1H-pyrazole-3,5-dicarboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.85
ACD/KOC (pH 5.5): 279.81
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 3.55
ACD/KOC (pH 7.4): 52.66
Polar Surface Area: 108 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 294.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.85E-009 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):  2.067
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -14.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.8186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0754  (months      )
   Biowin4 (Primary Survey Model) :   3.5807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2502
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  3.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6406 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.3
      Log Koc:  2.437 

 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 = 2.361 (BCF = 229.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.167E+012  hours   (2.57E+011 days)
    Half-Life from Model Lake : 6.728E+013  hours   (2.803E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       6.27e-007       8.11         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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