ChemSpider 2D Image | N-[(2-Chlorophenyl)sulfonyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide | C13H14ClN3O3S

N-[(2-Chlorophenyl)sulfonyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC13H14ClN3O3S
  • Average mass327.787 Da
  • Monoisotopic mass327.044434 Da
  • ChemSpider ID4300074

More details:

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

1H-Pyrazole-4-carboxamide, N-[(2-chlorophenyl)sulfonyl]-1,3,5-trimethyl- [ACD/Index Name]
N-[(2-Chlorophenyl)sulfonyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-[(2-Chlorophényl)sulfonyl]-1,3,5-triméthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
N-[(2-Chlorphenyl)sulfonyl]-1,3,5-trimethyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
2-Chloro-N-(1,3,5-trimethyl-1H-pyrazole-4-carbonyl)-benzenesulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 14.32
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.95
Polar Surface Area: 89 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 229.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  54.32
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5184
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1185  (months      )
   Biowin4 (Primary Survey Model) :   3.0724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1407
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7710
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 12.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  0.611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2013 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.1
      Log Koc:  2.736 

 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 = 1.275 (BCF = 18.83)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+008  hours   (1.237E+007 days)
    Half-Life from Model Lake : 3.239E+009  hours   (1.35E+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       0.0017          6.08         1000       
   Water     14              1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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