Found 8831 results

Search term: MF = 'C_{21}H_{25}N_{3}O_{3}S'
ChemSpider 2D Image | N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-(2-methyl-2-propanyl)benzenesulfonamide | C21H25N3O3S

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC21H25N3O3S
  • Average mass399.507 Da
  • Monoisotopic mass399.161652 Da
  • ChemSpider ID889571

More details:

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

Benzenesulfonamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
305373-53-9 [RN]
4-({[4-(tert-butyl)phenyl]sulfonyl}amino)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
4-(tert-butyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzenesulfonamide
4-tert-butyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzene-1-sulfonamide
4-tert-butyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzenesulfonamide
4-tert-butyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
More...

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

A1652/0070530 [DBID]
AG-205/06957057 [DBID]
BAS 00190187 [DBID]
CBDivE_015918 [DBID]
EU-0011300 [DBID]
NCGC00099629-01 [DBID]
ZINC00704452 [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: 512.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 110.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 68.38
    ACD/KOC (pH 5.5): 693.00
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 7.76
    ACD/KOC (pH 7.4): 78.69
    Polar Surface Area: 78 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 308.0±5.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-012  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  20.02
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  821.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -10.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5015
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1262  (months      )
   Biowin4 (Primary Survey Model) :   3.1228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3328
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5367
 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):  1.11E-007 Pa (8.3E-010 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.1 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0976 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.411 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.852E+004
      Log Koc:  4.686 

 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 = 1.272 (BCF = 18.73)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+009  hours   (5.406E+007 days)
    Half-Life from Model Lake : 1.415E+010  hours   (5.897E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00824         6.46         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.137           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement