ChemSpider 2D Image | N-[(4,5-Dichloro-1-methyl-1H-pyrazol-3-yl)methyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide | C12H17Cl2N5O2S

N-[(4,5-Dichloro-1-methyl-1H-pyrazol-3-yl)methyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

  • Molecular FormulaC12H17Cl2N5O2S
  • Average mass366.267 Da
  • Monoisotopic mass365.048004 Da
  • ChemSpider ID12551105

More details:

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

1H-Pyrazole-4-sulfonamide, N-[(4,5-dichloro-1-methyl-1H-pyrazol-3-yl)methyl]-1-ethyl-3,5-dimethyl- [ACD/Index Name]
N-[(4,5-Dichlor-1-methyl-1H-pyrazol-3-yl)methyl]-1-ethyl-3,5-dimethyl-1H-pyrazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-[(4,5-Dichloro-1-methyl-1H-pyrazol-3-yl)methyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide [ACD/IUPAC Name]
N-[(4,5-Dichloro-1-méthyl-1H-pyrazol-3-yl)méthyl]-1-éthyl-3,5-diméthyl-1H-pyrazole-4-sulfonamide [French] [ACD/IUPAC Name]
[(4,5-dichloro-1-methylpyrazol-3-yl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl]amine
1006339-72-5 [RN]
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonic acid (4,5-dichloro-1-methyl-1H-pyrazol-3-ylmethyl)-amide
N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 536.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.56
    ACD/KOC (pH 5.5): 517.64
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 28.34
    ACD/KOC (pH 7.4): 336.72
    Polar Surface Area: 90 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 240.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  27.23
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3177
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8269  (months      )
   Biowin4 (Primary Survey Model) :   2.8516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2877
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8525
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1955 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1216
      Log Koc:  3.085 

 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 = 1.336 (BCF = 21.69)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.891E+007  hours   (3.288E+006 days)
    Half-Life from Model Lake : 8.608E+008  hours   (3.587E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000804        3.12         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement