ChemSpider 2D Image | N-(2-{4-[(Cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-3-methyl-1H-pyrazole-1-carboxamide | C20H27N5O4S

N-(2-{4-[(Cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-3-methyl-1H-pyrazole-1-carboxamide

  • Molecular FormulaC20H27N5O4S
  • Average mass433.525 Da
  • Monoisotopic mass433.178375 Da
  • ChemSpider ID114209

More details:

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

1H-Pyrazole-1-carboxamide, N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-3-methyl- [ACD/Index Name]
N-(2-{4-[(Cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-3-methyl-1H-pyrazol-1-carboxamid [German] [ACD/IUPAC Name]
N-(2-{4-[(Cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-3-methyl-1H-pyrazole-1-carboxamide [ACD/IUPAC Name]
N-(2-{4-[(Cyclohexylcarbamoyl)sulfamoyl]phényl}éthyl)-3-méthyl-1H-pyrazole-1-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-1-carboxamide, N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-3-methyl-
67514-88-9 [RN]
N-(4-(2-(3-Methylpyrazole-1-carbonamide)ethyl)benzenesulfonyl)-N-cyclohexylurea
N-[2-[4-(Cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-methylpyrazole-1-carboxamide

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

Spc 5002 [DBID]
Spc-5002 [DBID]

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: 1.654
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 41.67
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.05
Polar Surface Area: 131 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 312.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-016  (Modified Grain method)
    Subcooled liquid VP: 8.13E-013 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):  2.723
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -15.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.1199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0914  (months      )
   Biowin4 (Primary Survey Model) :   3.0852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3820
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7647
 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):  1.08E-010 Pa (8.13E-013 mm Hg)
  Log Koa (Koawin est  ): 19.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+004 
       Octanol/air (Koa) model:  3.99E+006 
   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 = 127.6112 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   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    :  2043
      Log Koc:  3.310 

 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 = 1.862 (BCF = 72.83)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.786E+014  hours   (1.577E+013 days)
    Half-Life from Model Lake :  4.13E+015  hours   (1.721E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       3.75e-005       2.01         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement