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Search term: MF = 'C_{16}H_{17}ClN_{4}OS'
ChemSpider 2D Image | [5-Chloro-2-(methylsulfanyl)-4-pyrimidinyl](4-phenyl-1-piperazinyl)methanone | C16H17ClN4OS

[5-Chloro-2-(methylsulfanyl)-4-pyrimidinyl](4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC16H17ClN4OS
  • Average mass348.850 Da
  • Monoisotopic mass348.081146 Da
  • ChemSpider ID4965058

More details:

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

[5-Chlor-2-(methylsulfanyl)-4-pyrimidinyl](4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[5-Chloro-2-(methylsulfanyl)-4-pyrimidinyl](4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[5-Chloro-2-(méthylsulfanyl)-4-pyrimidinyl](4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-chloro-2-(methylthio)-4-pyrimidinyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
(5-chloro-2-(methylthio)pyrimidin-4-yl)(4-phenylpiperazin-1-yl)methanone
[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl](4-phenylpiperazin-1-yl)methanone
5-CHLORO-2-(METHYLSULFANYL)-4-(4-PHENYLPIPERAZINE-1-CARBONYL)PYRIMIDINE
5-chloro-2-(methylthio)-4-[(4-phenylpiperazin-1-yl)carbonyl]pyrimidine
898648-20-9 [RN]
MFCD08070347

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.78
ACD/KOC (pH 5.5): 741.44
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.80
ACD/KOC (pH 7.4): 741.69
Polar Surface Area: 75 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 249.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.84E-008 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):  24.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2695.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.173E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5320
   Biowin2 (Non-Linear Model)     :   0.1554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9347  (months      )
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1491
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1229
 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):  1.18E-005 Pa (8.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4945 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1356
      Log Koc:  3.132 

 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 = 1.473 (BCF = 29.71)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.304E+011  hours   (1.377E+010 days)
    Half-Life from Model Lake : 3.604E+012  hours   (1.502E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       2.51e-007       1.33         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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