ChemSpider 2D Image | MFCD01124985 | C23H18ClN3OS

MFCD01124985

  • Molecular FormulaC23H18ClN3OS
  • Average mass419.927 Da
  • Monoisotopic mass419.085907 Da
  • ChemSpider ID2576600

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(Benzylsulfanyl)-3-{(E)-[(4-chlorophenyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-(Benzylsulfanyl)-3-{(E)-[(4-chlorophényl)imino]méthyl}-9-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-3-{(E)-[(4-chlorphenyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(E)-[(4-chlorophenyl)imino]methyl]-9-methyl-2-[(phenylmethyl)thio]- [ACD/Index Name]
MFCD01124985
(E)-2-(benzylthio)-3-(((4-chlorophenyl)imino)methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
2-(BENZYLTHIO)-3-(((4-CL-PHENYL)IMINO)ME)-9-ME-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE
2-Benzylsulfanyl-3-[(4-chloro-phenylimino)-methyl]-9-methyl-pyrido[1,2-a]pyrimidin-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 292.0±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 121.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3857.73
ACD/KOC (pH 5.5): 12843.44
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3857.98
ACD/KOC (pH 7.4): 12844.30
Polar Surface Area: 70 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 329.0±7.0 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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  0.2224
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13583 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.3824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0324  (months      )
   Biowin4 (Primary Survey Model) :   3.2869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4178
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2481
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (Koawin est  ): 13.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  4.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5109 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   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    :  7.103E+006
      Log Koc:  6.851 

 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 = 2.920 (BCF = 831.8)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+007  hours   (8.222E+005 days)
    Half-Life from Model Lake : 2.153E+008  hours   (8.97E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0259          1.17         1000       
   Water     10.5            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 2e+003 hr

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