ChemSpider 2D Image | MFCD06496381 | C9H15N3O2S

MFCD06496381

  • Molecular FormulaC9H15N3O2S
  • Average mass229.299 Da
  • Monoisotopic mass229.088501 Da
  • ChemSpider ID3924142

More details:

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

1H-Pyrazole, 3,5-dimethyl-4-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
3,5-Dimethyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-Dimethyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrazole
890092-90-7 [RN]
MFCD06496381
3,5-Dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazole
3,5-dimethyl-4-(pyrrolidinylsulfonyl)pyrazole
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole

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

ZINC03881180 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.2±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 56.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.07
    ACD/KOC (pH 5.5): 95.03
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.07
    ACD/KOC (pH 7.4): 95.04
    Polar Surface Area: 74 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 171.1±3.0 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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-007  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  3690
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6931.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7477
   Biowin2 (Non-Linear Model)     :   0.7124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1918
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3875
 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):  0.00129 Pa (9.68E-006 mm Hg)
  Log Koa (Koawin est  ): 8.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  5.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0775 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.00436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7563 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.4
      Log Koc:  2.249 

 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 = 0.130 (BCF = 1.348)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.716E+005  hours   (2.799E+004 days)
    Half-Life from Model Lake : 7.327E+006  hours   (3.053E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0177          4.96         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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