ChemSpider 2D Image | 4-(4-Isopropyl-2,3-dimethyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide | C22H27N3O4S

4-(4-Isopropyl-2,3-dimethyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide

  • Molecular FormulaC22H27N3O4S
  • Average mass429.533 Da
  • Monoisotopic mass429.172241 Da
  • ChemSpider ID4099704

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

4-(4-Isopropyl-2,3-dimethyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(4-Isopropyl-2,3-diméthyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-N-(2-phénoxyéthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(4-Isopropyl-2,3-dimethyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-N-(2-phenoxyethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2,5-dihydro-2,3-dimethyl-4-(1-methylethyl)-5-oxo-1H-pyrazol-1-yl]-N-(2-phenoxyethyl)- [ACD/Index Name]
2,3-dimethyl-4-(methylethyl)-1-(4-{[(2-phenoxyethyl)amino]sulfonyl}phenyl)-3-pyrazolin-5-one
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide
4-(4-isopropyl-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide
4-[2,3-dimethyl-5-oxo-4-(propan-2-yl)-2,5-dihydro-1H-pyrazol-1-yl]-N-(2-phenoxyethyl)benzene-1-sulfonamide
4-[2,3-dimethyl-5-oxo-4-(propan-2-yl)-2,5-dihydro-1H-pyrazol-1-yl]-N-(2-phenoxyethyl)benzenesulfonamide
4-[2,5-Dihydro-2,3-dimethyl-4-(1-methylethyl)-5-oxo-1H-pyrazol-1-yl]-N-(2-phenoxyethyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3534/0149742 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.61
ACD/KOC (pH 5.5): 732.89
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.58
ACD/KOC (pH 7.4): 732.58
Polar Surface Area: 87 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 348.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  7.769
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.623E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.7225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2138  (months      )
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2467
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0587
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 15.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  2.18E+003 
   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 =  88.3435 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  4.792E+004
      Log Koc:  4.681 

 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 = 1.474 (BCF = 29.81)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.667E+011  hours   (2.778E+010 days)
    Half-Life from Model Lake : 7.273E+012  hours   (3.031E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       9.48e-005       1.63         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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