ChemSpider 2D Image | 4-{2-[4-(2-Aminoethyl)-1-piperazinyl]-4-pyridinyl}-N-(3-chloro-4-methylphenyl)-2-pyrimidinamine | C22H26ClN7

4-{2-[4-(2-Aminoethyl)-1-piperazinyl]-4-pyridinyl}-N-(3-chloro-4-methylphenyl)-2-pyrimidinamine

  • Molecular FormulaC22H26ClN7
  • Average mass423.942 Da
  • Monoisotopic mass423.193817 Da
  • ChemSpider ID571203

More details:

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

2-Pyrimidinamine, 4-[2-[4-(2-aminoethyl)-1-piperazinyl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
4-{2-[4-(2-Aminoethyl)-1-piperazinyl]-4-pyridinyl}-N-(3-chlor-4-methylphenyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-{2-[4-(2-Aminoethyl)-1-piperazinyl]-4-pyridinyl}-N-(3-chloro-4-methylphenyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-{2-[4-(2-Aminoéthyl)-1-pipérazinyl]-4-pyridinyl}-N-(3-chloro-4-méthylphényl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
2-(4-(4-(2-(3-chloro-4-methylphenylamino)pyrimidin-4-yl)pyridin-2-yl)piperazin-1-yl)ethanaminium
WAI

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.0±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 83 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 333.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.66E-010 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):  34.5
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  370.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1466  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3424  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5856
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7386
 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):  4.88E-008 Pa (3.66E-010 mm Hg)
  Log Koa (Koawin est  ): 20.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.5 
       Octanol/air (Koa) model:  1.11E+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 = 351.2402 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.925 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    :  8.111E+005
      Log Koc:  5.909 

 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 = 1.831 (BCF = 67.76)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+016  hours   (4.784E+014 days)
    Half-Life from Model Lake : 1.252E+017  hours   (5.219E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       8e-010          0.731        1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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