ChemSpider 2D Image | N-[(1-Ethyl-1H-pyrazol-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide | C20H24N6O2S

N-[(1-Ethyl-1H-pyrazol-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide

  • Molecular FormulaC20H24N6O2S
  • Average mass412.509 Da
  • Monoisotopic mass412.168152 Da
  • ChemSpider ID12517390

More details:

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

1H-Pyrazole-4-sulfonamide, N-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl- [ACD/Index Name]
N-[(1-Ethyl-1H-pyrazol-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-pyrazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-[(1-Ethyl-1H-pyrazol-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide [ACD/IUPAC Name]
N-[(1-Éthyl-1H-pyrazol-3-yl)méthyl]-N-[2-(1H-indol-3-yl)éthyl]-1-méthyl-1H-pyrazole-4-sulfonamide [French] [ACD/IUPAC Name]
[(1-ethylpyrazol-3-yl)methyl](2-indol-3-ylethyl)[(1-methylpyrazol-4-yl)sulfonyl]amine
1-Methyl-1H-pyrazole-4-sulfonic acid (1-ethyl-1H-pyrazol-3-ylmethyl)-[2-(1H-indol-3-yl)-ethyl]-amide
N-[(1-ETHYLPYRAZOL-3-YL)METHYL]-N-[2-(1H-INDOL-3-YL)ETHYL]-1-METHYLPYRAZOLE-4-SULFONAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 678.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.2±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.90
ACD/KOC (pH 5.5): 682.29
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.91
ACD/KOC (pH 7.4): 682.38
Polar Surface Area: 97 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 305.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  11.87
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -13.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6058
   Biowin2 (Non-Linear Model)     :   0.0935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.1841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4529
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2591
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  3.93E+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 = 318.9076 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.148 Min
   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    :  9.383E+004
      Log Koc:  4.972 

 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 = 1.404 (BCF = 25.37)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+012  hours   (6.035E+010 days)
    Half-Life from Model Lake :  1.58E+013  hours   (6.584E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       6.07e-005       0.805        1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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