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Search term: XICLFKYFNHARNJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{3-[(4-Methoxyphenyl)sulfamoyl]-4-(1-piperidinyl)phenyl}-5-methyl-2-pyrazinecarboxamide | C24H27N5O4S

N-{3-[(4-Methoxyphenyl)sulfamoyl]-4-(1-piperidinyl)phenyl}-5-methyl-2-pyrazinecarboxamide

  • Molecular FormulaC24H27N5O4S
  • Average mass481.567 Da
  • Monoisotopic mass481.178375 Da
  • ChemSpider ID3390971

More details:

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

2-Pyrazinecarboxamide, N-[3-[[(4-methoxyphenyl)amino]sulfonyl]-4-(1-piperidinyl)phenyl]-5-methyl- [ACD/Index Name]
N-{3-[(4-Methoxyphenyl)sulfamoyl]-4-(1-piperidinyl)phenyl}-5-methyl-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-{3-[(4-Methoxyphenyl)sulfamoyl]-4-(1-piperidinyl)phenyl}-5-methyl-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-{3-[(4-Méthoxyphényl)sulfamoyl]-4-(1-pipéridinyl)phényl}-5-méthyl-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]

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

MLS000374651 [DBID]
SMR000244266 [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: 1.641
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.01
ACD/KOC (pH 5.5): 712.42
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.54
ACD/KOC (pH 7.4): 707.53
Polar Surface Area: 122 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 356.4±3.0 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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.05689
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.294E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -17.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7098
   Biowin2 (Non-Linear Model)     :   0.3692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6930  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2690
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5389
 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):  3.48E-011 Pa (2.61E-013 mm Hg)
  Log Koa (Koawin est  ): 22.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+004 
       Octanol/air (Koa) model:  1.71E+010 
   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 =  80.4104 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 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    :  3.843E+004
      Log Koc:  4.585 

 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 = 3.103 (BCF = 1267)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+016  hours   (1.749E+015 days)
    Half-Life from Model Lake :  4.58E+017  hours   (1.909E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       3.51e-007       3.19         1000       
   Water     3               4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 9.33e+003 hr

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