ChemSpider 2D Image | N'-{5-Amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl}-4-methylbenzenesulfonohydrazide | C21H24ClN7O2S

N'-{5-Amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl}-4-methylbenzenesulfonohydrazide

  • Molecular FormulaC21H24ClN7O2S
  • Average mass473.979 Da
  • Monoisotopic mass473.140076 Da
  • ChemSpider ID12079520

More details:

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

Benzenesulfonic acid, 4-methyl-, 2-[5-amino-6-[4-(3-chlorophenyl)-1-piperazinyl]-4-pyrimidinyl]hydrazide [ACD/Index Name]
N'-[(4Z)-5-Amino-6-[4-(3-chlorophenyl)-1-piperazinyl]-4(1H)-pyrimidinylidene]-4-methylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(4Z)-5-Amino-6-[4-(3-chlorophényl)-1-pipérazinyl]-4(1H)-pyrimidinylidène]-4-méthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]
N'-[(4Z)-5-Amino-6-[4-(3-chlorphenyl)-1-piperazinyl]-4(1H)-pyrimidinyliden]-4-methylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-{5-Amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl}-4-methylbenzenesulfonohydrazide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.7±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 37.75
ACD/KOC (pH 5.5): 204.51
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 254.09
ACD/KOC (pH 7.4): 1376.52
Polar Surface Area: 125 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 331.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-015  (Modified Grain method)
    Subcooled liquid VP: 4.51E-012 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):  9.641
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.328E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -19.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2501
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2456  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1978
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7044
 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):  6.01E-010 Pa (4.51E-012 mm Hg)
  Log Koa (Koawin est  ): 21.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+003 
       Octanol/air (Koa) model:  8.93E+008 
   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 = 181.1382 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 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    :  4.33E+005
      Log Koc:  5.636 

 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 = 1.137 (BCF = 13.7)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.725E+017  hours   (3.219E+016 days)
    Half-Life from Model Lake : 8.427E+018  hours   (3.511E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.08e-009       1.42         1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr

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