ChemSpider 2D Image | 4-Butyl-N-[2-(2-methyl-2-propanyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide | C20H33N3O3S

4-Butyl-N-[2-(2-methyl-2-propanyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide

  • Molecular FormulaC20H33N3O3S
  • Average mass395.559 Da
  • Monoisotopic mass395.224274 Da
  • ChemSpider ID4298806

More details:






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

4-Butyl-N-[2-(2-methyl-2-propanyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
4-Butyl-N-[2-(2-methyl-2-propanyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
4-Butyl-N-[2-(2-méthyl-2-propanyl)-5,5-dioxydo-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-butyl-N-[2-(1,1-dimethylethyl)-2,6-dihydro-5,5-dioxido-4H-thieno[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
449783-52-2 [RN]
4-butyl-n-(2-(tert-butyl)-5,5-dioxido-2,6-dihydro-4h-thieno[3,4-c]pyrazol-3-yl)cyclohexane-1-carboxamide
4-butyl-N-(2-(tert-butyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)cyclohexanecarboxamide
4-butyl-N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)cyclohexane-1-carboxamide

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

IFLab1_002293 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.18
ACD/KOC (pH 5.5): 1848.64
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.18
ACD/KOC (pH 7.4): 1848.64
Polar Surface Area: 89 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 308.6±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):  552.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  1.898
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6939
   Biowin2 (Non-Linear Model)     :   0.5507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1281
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0399
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  906 
   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 =  67.5673 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.900 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    :  5992
      Log Koc:  3.778 

 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:  4.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+010  hours   (1.186E+009 days)
    Half-Life from Model Lake : 3.106E+011  hours   (1.294E+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       0.000339        3.8          1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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