ChemSpider 2D Image | 2,2-Dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(1-pyrrolidinylsulfonyl)ethyl]propanamide | C16H28N4O3S

2,2-Dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(1-pyrrolidinylsulfonyl)ethyl]propanamide

  • Molecular FormulaC16H28N4O3S
  • Average mass356.483 Da
  • Monoisotopic mass356.188202 Da
  • ChemSpider ID17483783

More details:

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

2,2-Dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(1-pyrrolidinylsulfonyl)ethyl]propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(1-pyrrolidinylsulfonyl)ethyl]propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-[(1-méthyl-1H-pyrazol-4-yl)méthyl]-N-[2-(1-pyrrolidinylsulfonyl)éthyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(1-pyrrolidinylsulfonyl)ethyl]- [ACD/Index Name]
1016686-33-1 [RN]
2,2-Dimethyl-N-(1-methyl-1H-pyrazol-4-ylmethyl)-N-[2-(pyrrolidine-1-sulfonyl)-ethyl]-propionamide
2,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide
2,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-N-(2-pyrrolidin-1-ylsulfonylethyl)propanamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.5±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.15
    ACD/KOC (pH 5.5): 112.55
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.16
    ACD/KOC (pH 7.4): 112.57
    Polar Surface Area: 84 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 289.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.35E-008 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):  414.2
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6041
   Biowin2 (Non-Linear Model)     :   0.2525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1451  (months      )
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0140
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0106
 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):  1.11E-005 Pa (8.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  6.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1664 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2233
      Log Koc:  3.349 

 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 = 0.324 (BCF = 2.108)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.214E+010  hours   (2.173E+009 days)
    Half-Life from Model Lake : 5.688E+011  hours   (2.37E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.15e-006       1.84         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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