ChemSpider 2D Image | N-{3-[5-(2-Ethoxyphenyl)-1-(ethylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide | C20H25N3O5S2

N-{3-[5-(2-Ethoxyphenyl)-1-(ethylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide

  • Molecular FormulaC20H25N3O5S2
  • Average mass451.560 Da
  • Monoisotopic mass451.123566 Da
  • ChemSpider ID3867961

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

Methanesulfonamide, N-[3-[5-(2-ethoxyphenyl)-1-(ethylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]- [ACD/Index Name]
N-{3-[5-(2-Ethoxyphenyl)-1-(ethylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[5-(2-Éthoxyphényl)-1-(éthylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]phényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{3-[5-(2-Ethoxyphenyl)-1-(ethylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methansulfonamid [German] [ACD/IUPAC Name]
794550-71-3 [RN]
AC1NF8VE
AGN-PC-0K2DY3
AKOS001457968
MCULE-6353082488
MolPort-002-371-749
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-845/42667928 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.5±34.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.74
    ACD/KOC (pH 5.5): 304.70
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 17.74
    ACD/KOC (pH 7.4): 260.59
    Polar Surface Area: 122 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 333.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-013  (Modified Grain method)
    Subcooled liquid VP: 7.9E-011 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):  0.4423
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.969E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.2396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   3.2734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2602
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0230
 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):  1.05E-008 Pa (7.9E-011 mm Hg)
  Log Koa (Koawin est  ): 14.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  285 
       Octanol/air (Koa) model:  74 
   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 = 149.6521 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  6.292E+004
      Log Koc:  4.799 

 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 = 2.472 (BCF = 296.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+009  hours   (4.845E+007 days)
    Half-Life from Model Lake : 1.268E+010  hours   (5.285E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0296          1.72         1000       
   Water     11.3            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  4.55            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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