ChemSpider 2D Image | N-(3-{5-[4-(Dimethylamino)phenyl]-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl}phenyl)methanesulfonamide | C19H24N4O4S2

N-(3-{5-[4-(Dimethylamino)phenyl]-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl}phenyl)methanesulfonamide

  • Molecular FormulaC19H24N4O4S2
  • Average mass436.548 Da
  • Monoisotopic mass436.123901 Da
  • ChemSpider ID17488002

More details:

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

Methanesulfonamide, N-[3-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1-(methylsulfonyl)-1H-pyrazol-3-yl]phenyl]- [ACD/Index Name]
N-(3-{5-[4-(Dimethylamino)phenyl]-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl}phenyl)methanesulfonamide [ACD/IUPAC Name]
N-(3-{5-[4-(Diméthylamino)phényl]-1-(méthylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl}phényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(3-{5-[4-(Dimethylamino)phenyl]-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl}phenyl)methansulfonamid [German] [ACD/IUPAC Name]
852141-62-9 [RN]
AGN-PC-00Z2IQ
AKOS005631442
AO-022/43453211
FTNCSVSAQWHUNN-UHFFFAOYSA-N
MCULE-5407751966
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 626.7±65.0 °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: 332.8±34.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 115.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.13
    ACD/KOC (pH 5.5): 129.10
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 153.96
    Polar Surface Area: 116 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 320.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-013  (Modified Grain method)
    Subcooled liquid VP: 1.66E-010 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):  3.137
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.998E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3345
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9797  (months      )
   Biowin4 (Primary Survey Model) :   2.9299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5941
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4074
 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):  2.21E-008 Pa (1.66E-010 mm Hg)
  Log Koa (Koawin est  ): 14.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  62.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7582 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.587E+004
      Log Koc:  4.819 

 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 = 1.790 (BCF = 61.63)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.505E+009  hours   (3.127E+008 days)
    Half-Life from Model Lake : 8.187E+010  hours   (3.411E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00602         1.17         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.47            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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