ChemSpider 2D Image | 3-chloro-N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide | C21H26ClN3OS

3-chloro-N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide

  • Molecular FormulaC21H26ClN3OS
  • Average mass403.969 Da
  • Monoisotopic mass403.148499 Da
  • ChemSpider ID2089646

More details:

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

3-Chlor-N-[1-methyl-3,5-bis(2-methyl-2-propanyl)-1H-pyrazol-4-yl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-[1-methyl-3,5-bis(2-methyl-2-propanyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[1-méthyl-3,5-bis(2-méthyl-2-propanyl)-1H-pyrazol-4-yl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3-chloro-N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
Benzo[b]thiophene-2-carboxamide, N-[3,5-bis(1,1-dimethylethyl)-1-methyl-1H-pyrazol-4-yl]-3-chloro- [ACD/Index Name]
3-chloro-N-(3,5-di-tert-butyl-1-methyl-1H-pyrazol-4-yl)-1-benzothiophene-2-carboxamide

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

ZINC01031169 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31281.52
ACD/KOC (pH 5.5): 57437.29
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31310.25
ACD/KOC (pH 7.4): 57490.03
Polar Surface Area: 75 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 331.0±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.004761
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.927E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -9.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2151
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6214  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1859
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7412
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  7.55E+003 
   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 =  45.5674 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.902E+004
      Log Koc:  4.279 

 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 = 4.515 (BCF = 3.272e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+008  hours   (1.048E+007 days)
    Half-Life from Model Lake : 2.743E+009  hours   (1.143E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00363         5.63         1000       
   Water     0.739           4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  47              3.89e+004    0          
     Persistence Time: 1.37e+004 hr

Click to predict properties on the Chemicalize site


Advertisement