ChemSpider 2D Image | [5-Chloro-2-(ethylsulfanyl)-4-pyrimidinyl](4-methyl-1-piperazinyl)methanone | C12H17ClN4OS


  • Molecular FormulaC12H17ClN4OS
  • Average mass300.808 Da
  • Monoisotopic mass300.081146 Da
  • ChemSpider ID12197399

More details:

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

[5-Chlor-2-(ethylsulfanyl)-4-pyrimidinyl](4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[5-Chloro-2-(ethylsulfanyl)-4-pyrimidinyl](4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[5-Chloro-2-(éthylsulfanyl)-4-pyrimidinyl](4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-chloro-2-(ethylthio)-4-pyrimidinyl](4-methyl-1-piperazinyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 468.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.8±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.91
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.52
ACD/KOC (pH 7.4): 116.15
Polar Surface Area: 75 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 223.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-006 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):  1191
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6103e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -13.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4268
   Biowin2 (Non-Linear Model)     :   0.0568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0188  (months      )
   Biowin4 (Primary Survey Model) :   3.1658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9176
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 14.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  48.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5962 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.2
      Log Koc:  2.683 

 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 = 0.209 (BCF = 1.619)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.43E+011  hours   (2.263E+010 days)
    Half-Life from Model Lake : 5.924E+012  hours   (2.468E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.6e-008        2.13         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr


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