ChemSpider 2D Image | 4-{(1E)-2-Cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-1-methylpiperazin-1-ium | C17H23N4O

4-{(1E)-2-Cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-1-methylpiperazin-1-ium

  • Molecular FormulaC17H23N4O
  • Average mass299.390 Da
  • Monoisotopic mass299.186646 Da
  • ChemSpider ID6023142

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-{(1E)-2-Cyan-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-1-methylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-{(1E)-2-Cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl}-1-methylpiperazin-1-ium [ACD/IUPAC Name]
4-{(1E)-2-Cyano-3-oxo-3-[(2-phényléthyl)amino]-1-propén-1-yl}-1-méthylpipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[(1E)-2-cyano-3-oxo-3-[(2-phenylethyl)amino]-1-propen-1-yl]-1-methyl- [ACD/Index Name]

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

ZINC05488357 [DBID]

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

Density:
Boiling Point: 500.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.90
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.82
ACD/KOC (pH 7.4): 84.90
Polar Surface Area: 61 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  1214
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -16.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8407  (months      )
   Biowin4 (Primary Survey Model) :   2.9178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0266
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8694
 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):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 17.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  4.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1248 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7987
      Log Koc:  3.902 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+015  hours   (4.526E+013 days)
    Half-Life from Model Lake : 1.185E+016  hours   (4.938E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.09e-010       1.32         1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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