ChemSpider 2D Image | 3-Methyl-N-[2-(2-methyl-2-propanyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]butanamide | C14H23N3OS

3-Methyl-N-[2-(2-methyl-2-propanyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]butanamide

  • Molecular FormulaC14H23N3OS
  • Average mass281.417 Da
  • Monoisotopic mass281.156189 Da
  • ChemSpider ID4272239

More details:

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

3-Methyl-N-[2-(2-methyl-2-propanyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-[2-(2-methyl-2-propanyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]butanamide [ACD/IUPAC Name]
3-Méthyl-N-[2-(2-méthyl-2-propanyl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]butanamide [French] [ACD/IUPAC Name]
Butanamide, N-[2-(1,1-dimethylethyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-3-methyl- [ACD/Index Name]
361477-55-6 [RN]
MFCD04407699
n-(2-(tert-butyl)-2,6-dihydro-4h-thieno[3,4-c]pyrazol-3-yl)-3-methylbutanamide
N-(2-(tert-butyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-methylbutanamide
N-(2-tert-butyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-3-methylbutanamide
N-(2-tert-Butyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-3-methyl-butyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00189463 [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: 470.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.1±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 80.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.72
    ACD/KOC (pH 5.5): 958.13
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.83
    ACD/KOC (pH 7.4): 959.12
    Polar Surface Area: 72 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 234.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-006 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):  38.9
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.959E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0414
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6184
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  3.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2891 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.5
      Log Koc:  2.742 

 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 = 1.650 (BCF = 44.7)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+008  hours   (1.921E+007 days)
    Half-Life from Model Lake :  5.03E+009  hours   (2.096E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       2.49e-005       4.56         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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