ChemSpider 2D Image | N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-(4-phenyl-1-piperazinyl)acetamide | C23H26N6O3S

N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-(4-phenyl-1-piperazinyl)acetamide

  • Molecular FormulaC23H26N6O3S
  • Average mass466.556 Da
  • Monoisotopic mass466.178711 Da
  • ChemSpider ID12268168

More details:

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

1-Piperazineacetamide, N-[4-[[(4-methyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-4-phenyl- [ACD/Index Name]
N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-{4-[(4-Méthyl-2-pyrimidinyl)sulfamoyl]phényl}-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
MFCD06191896
N-(4-{[(4-methylpyrimidin-2-yl)amino]sulfonyl}phenyl)-2-(4-phenylpiperazin-1-yl)acetamide
N-[4-(4-Methyl-pyrimidin-2-ylsulfamoyl)-phenyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(4-phenylpiperazin-1-yl)acetamide

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: 1.656
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 8.88
ACD/KOC (pH 5.5): 110.46
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 6.61
ACD/KOC (pH 7.4): 82.18
Polar Surface Area: 116 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 343.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-016  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  13.85
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.916 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -15.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7404  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4587
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5389
 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):  6.47E-011 Pa (4.85E-013 mm Hg)
  Log Koa (Koawin est  ): 18.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+004 
       Octanol/air (Koa) model:  2.87E+005 
   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 = 277.7323 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.729 Min
   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    :  9.92E+004
      Log Koc:  4.997 

 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 = 1.037 (BCF = 10.9)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.319E+014  hours   (1.383E+013 days)
    Half-Life from Model Lake : 3.621E+015  hours   (1.509E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       5.57e-005       0.924        1000       
   Water     16.9            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 3.81e+003 hr

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