ChemSpider 2D Image | 3-[9-Methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phenylsulfonyl)acrylonitrile | C23H23N5O3S

3-[9-Methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phenylsulfonyl)acrylonitrile

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID575186

More details:

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

2-(benzenesulfonyl)-3-[9-methyl-2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenenitrile
2-Propenenitrile, 3-[9-methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phenylsulfonyl)- [ACD/Index Name]
3-[9-Methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phenylsulfonyl)acrylonitril [German] [ACD/IUPAC Name]
3-[9-Methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phenylsulfonyl)acrylonitrile [ACD/IUPAC Name]
3-[9-Méthyl-2-(4-méthyl-1-pipérazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(phénylsulfonyl)acrylonitrile [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 105 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 338.2±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-015  (Modified Grain method)
    Subcooled liquid VP: 2.45E-012 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):  322
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3214e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.841E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -17.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7683
   Biowin2 (Non-Linear Model)     :   0.7882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4510
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0738
 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):  3.27E-010 Pa (2.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+003 
       Octanol/air (Koa) model:  4.98E+005 
   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 = 302.2994 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.475 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.305500 E-17 cm3/molecule-sec
      Half-Life =     0.216 Days (at 7E11 mol/cm3)
      Half-Life =      5.184 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    :  1.777E+005
      Log Koc:  5.250 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+016  hours   (1.453E+015 days)
    Half-Life from Model Lake : 3.804E+017  hours   (1.585E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.33e-007       0.73         1000       
   Water     51.7            4.32e+003    1000       
   Soil      48.2            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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