ChemSpider 2D Image | MFCD05025771 | C10H17N3O2S

MFCD05025771

  • Molecular FormulaC10H17N3O2S
  • Average mass243.326 Da
  • Monoisotopic mass243.104141 Da
  • ChemSpider ID3758053

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

1-[(3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
1-[(3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine [ACD/IUPAC Name]
1-[(3,5-Diméthyl-1H-pyrazol-4-yl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
91141-46-7 [RN]
AKOS BBS-00000988
MFCD05025771
Piperidine, 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]- [ACD/Index Name]
1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
1-(3,5-Dimethyl-1H-pyrazole-4-sulfonyl)piperidine
1-(3,5-Dimethyl-1H-pyrazole-4-sulfonyl)-piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_006278 [DBID]
ZINC00428634 [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: 448.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.8±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 61.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.51
    ACD/KOC (pH 5.5): 174.53
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.52
    ACD/KOC (pH 7.4): 174.57
    Polar Surface Area: 74 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 188.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  1178
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.050E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7410
   Biowin2 (Non-Linear Model)     :   0.6699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1698
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5075
 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):  0.000635 Pa (4.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8792 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.2
      Log Koc:  2.515 

 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 = 0.508 (BCF = 3.219)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.219E+005  hours   (2.175E+004 days)
    Half-Life from Model Lake : 5.693E+006  hours   (2.372E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0219          4.15         1000       
   Water     32.2            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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