ChemSpider 2D Image | N-Benzyl-4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylsulfanyl)-2-pyrimidinamine | C17H22ClN5S

N-Benzyl-4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylsulfanyl)-2-pyrimidinamine

  • Molecular FormulaC17H22ClN5S
  • Average mass363.908 Da
  • Monoisotopic mass363.128448 Da
  • ChemSpider ID171713

More details:

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

2-Pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-chlor-6-(4-methyl-1-piperazinyl)-5-(methylsulfanyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-Benzyl-4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylsulfanyl)-2-pyrimidinamine [ACD/IUPAC Name]
N-Benzyl-4-chloro-6-(4-méthyl-1-pipérazinyl)-5-(méthylsulfanyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
N-benzyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-(methylsulfanyl)pyrimidin-2-amine
2-Benzylamino-4-N-methylpiperazino-5-methylthio-6-chloropyrimidine
2-PYRIMIDINAMINE,4-CHLORO-6-(4-METHYL-1- PIPERAZINYL)-5-(METHYLTHIO)-N-(PHENYLMETHYL)-
4-Chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-N-(phenylmethyl)-2-pyrimidinamine
59717-63-4 [RN]
Benzyl-[4-chloro-6-(4-methyl-piperazin-1-yl)-5-methylsulfanyl-pyrimidin-2-yl]-amine

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

UK 177 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.8±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 46.33
ACD/KOC (pH 5.5): 249.94
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 599.28
ACD/KOC (pH 7.4): 3232.96
Polar Surface Area: 70 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 276.2±5.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  194.2
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.931E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1243
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5658  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4779  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6266
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8992
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.9915 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.741 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.192E+004
      Log Koc:  4.341 

 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 = 1.489 (BCF = 30.82)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+008  hours   (1.141E+007 days)
    Half-Life from Model Lake : 2.986E+009  hours   (1.244E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       8.74e-005       0.891        1000       
   Water     8.09            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.154           3.89e+004    0          
     Persistence Time: 5.94e+003 hr

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