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

Molecular FormulaC₂₄H₂₃N₇O
Average mass425.486 Da
Monoisotopic mass425.196411 Da
ChemSpider ID4700132

- Double-bond stereo

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Names and Synonyms

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

(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-[2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitril [German] [ACD/IUPAC Name]

(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-[2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile [ACD/IUPAC Name]

(2E)-2-(1-Méthyl-1H-benzimidazol-2-yl)-3-[2-(4-méthyl-1-pipérazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile [French] [ACD/IUPAC Name]

(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-[2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile

1H-Benzimidazole-2-acetonitrile, 1-methyl-α-[[2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-, (αE)- [ACD/Index Name]

(2E)-2-(1-methyl-1H-benzimidazol-2-yl)-3-[2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

(2E)-2-(1-methylbenzimidazol-2-yl)-3-[2-(4-methylpiperazinyl)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enenitrile

(E)-2-(1-methylbenzimidazol-2-yl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(1-Methyl-1H-benzoimidazol-2-yl)-3-[2-(4-methyl-piperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-acrylonitrile

850738-51-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	547.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	82.7±3.0 kJ/mol
Flash Point:	284.8±32.9 °C
Index of Refraction:	1.705
Molar Refractivity:	124.7±0.5 cm³
#H bond acceptors:	8
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.92
ACD/LogD (pH 5.5):	-0.50
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.45
ACD/LogD (pH 7.4):	-0.09
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	3.75
Polar Surface Area:	81 Å²
Polarizability:	49.5±0.5 10^-24cm³
Surface Tension:	56.7±7.0 dyne/cm
Molar Volume:	321.0±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-016  (Modified Grain method)
    Subcooled liquid VP: 4.83E-013 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):  534.6
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.577E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -17.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6516
   Biowin2 (Non-Linear Model)     :   0.4641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3815
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2700
 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):  6.44E-011 Pa (4.83E-013 mm Hg)
  Log Koa (Koawin est  ): 18.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+004 
       Octanol/air (Koa) model:  5.66E+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 = 306.9281 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.091 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.296000 E-17 cm3/molecule-sec
      Half-Life =     0.884 Days (at 7E11 mol/cm3)
      Half-Life =     21.222 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    :  2.548E+005
      Log Koc:  5.406 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.645E+016  hours   (1.935E+015 days)
    Half-Life from Model Lake : 5.067E+017  hours   (2.111E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.38e-007       0.805        1000       
   Water     52.1            4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site

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

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