ChemSpider 2D Image | N-({[4-(2-{[(5-Methyl-2-pyrazinyl)carbonyl]amino}ethyl)phenyl]sulfonyl}carbamoyl)cyclohexanaminium | C21H28N5O4S

N-({[4-(2-{[(5-Methyl-2-pyrazinyl)carbonyl]amino}ethyl)phenyl]sulfonyl}carbamoyl)cyclohexanaminium

  • Molecular FormulaC21H28N5O4S
  • Average mass446.543 Da
  • Monoisotopic mass446.185638 Da
  • ChemSpider ID21234256

  • Charge - Charge

More details:

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

2-Pyrazinecarboxamide, N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl-, conjugate monoacid [ACD/Index Name]
N-({[4-(2-{[(5-Methyl-2-pyrazinyl)carbonyl]amino}ethyl)phenyl]sulfonyl}carbamoyl)cyclohexanaminium [ACD/IUPAC Name]
N-({[4-(2-{[(5-Methyl-2-pyrazinyl)carbonyl]amino}ethyl)phenyl]sulfonyl}carbamoyl)cyclohexanaminium [German] [ACD/IUPAC Name]
N-({[4-(2-{[(5-Méthyl-2-pyrazinyl)carbonyl]amino}éthyl)phényl]sulfonyl}carbamoyl)cyclohexanaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 676.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.6±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.36
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-018  (Modified Grain method)
    Subcooled liquid VP: 8.37E-016 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):  2.172
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -16.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6448
   Biowin2 (Non-Linear Model)     :   0.1031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.0679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4178
   Biowin6 (MITI Non-Linear Model):   0.0004
 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):  1.12E-013 Pa (8.37E-016 mm Hg)
  Log Koa (Koawin est  ): 19.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+007 
       Octanol/air (Koa) model:  1.95E+007 
   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 =  14.4701 E-12 cm3/molecule-sec
      Half-Life =     0.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.870 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    :  3031
      Log Koc:  3.482 

 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 = 1.883 (BCF = 76.34)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+015  hours   (7.452E+013 days)
    Half-Life from Model Lake : 1.951E+016  hours   (8.129E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.00701         17.7         1000       
   Water     9.6             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.566           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement