(2Z)-4-(4-Benzyl-1-piperazinyl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)-2-butenenitrile

Molecular FormulaC₂₃H₂₅N₅O
Average mass387.478 Da
Monoisotopic mass387.205902 Da
ChemSpider ID12251660

- Double-bond stereo

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Names and Synonyms

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

(2Z)-4-(4-Benzyl-1-piperazinyl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)-2-butenenitrile [ACD/IUPAC Name]

(2Z)-4-(4-Benzyl-1-pipérazinyl)-3-hydroxy-2-(1-méthyl-1H-benzimidazol-2-yl)-2-butènenitrile [French] [ACD/IUPAC Name]

(2Z)-4-(4-Benzyl-1-piperazinyl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)-2-butennitril [German] [ACD/IUPAC Name]

(2Z)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)but-2-enenitrile

1H-Benzimidazole-2-acetonitrile, α-[1-hydroxy-2-[4-(phenylmethyl)-1-piperazinyl]ethylidene]-1-methyl-, (αZ)- [ACD/Index Name]

(2E)-4-(4-benzylpiperazin-1-yl)-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxobutanenitrile

(2Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[4-benzylpiperazinyl]but-2-enenitrile

(Z)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2-(1-methyl-1H-benzo[d]imidazol-2-yl)but-2-enenitrile

4-(4-benzyl-1-piperazinyl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)-2-butenenitrile

4-(4-benzylpiperazin-1-yl)-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxobutanenitrile

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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:	1.2±0.1 g/cm³
Boiling Point:	596.8±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.5±3.0 kJ/mol
Flash Point:	314.7±32.9 °C
Index of Refraction:	1.647
Molar Refractivity:	115.9±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.98
ACD/LogD (pH 5.5):	0.94
ACD/BCF (pH 5.5):	1.15
ACD/KOC (pH 5.5):	12.12
ACD/LogD (pH 7.4):	1.10
ACD/BCF (pH 7.4):	1.67
ACD/KOC (pH 7.4):	17.63
Polar Surface Area:	68 Å²
Polarizability:	45.9±0.5 10^-24cm³
Surface Tension:	50.6±7.0 dyne/cm
Molar Volume:	318.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-017  (Modified Grain method)
    Subcooled liquid VP: 2.23E-014 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):  59.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  988.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.744E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -17.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.6506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   2.7818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2305
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3625
 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):  2.97E-012 Pa (2.23E-014 mm Hg)
  Log Koa (Koawin est  ): 19.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+006 
       Octanol/air (Koa) model:  7.85E+006 
   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 = 248.6752 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 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    :  1.572E+004
      Log Koc:  4.197 

 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 = 0.677 (BCF = 4.749)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+016  hours   (1.017E+015 days)
    Half-Life from Model Lake : 2.664E+017  hours   (1.11E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.86e-005       1.01         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site

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(2Z)-4-(4-Benzyl-1-piperazinyl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)-2-butenenitrile

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