ChemSpider 2D Image | MFCD03092421 | C20H25N3

MFCD03092421

  • Molecular FormulaC20H25N3
  • Average mass307.433 Da
  • Monoisotopic mass307.204834 Da
  • ChemSpider ID4661424

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Ethylphenyl)-N-[4-(4-methylphenyl)-1-piperazinyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(4-Ethylphenyl)-N-[4-(4-methylphenyl)-1-piperazinyl]methanimine [ACD/IUPAC Name]
(E)-1-(4-Éthylphényl)-N-[4-(4-méthylphényl)-1-pipérazinyl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-(4-ethylphenyl)methylene]-4-(4-methylphenyl)- [ACD/Index Name]
MFCD03092421
N-[(E)-(4-ethylphenyl)methylidene]-4-(4-methylphenyl)-1-piperazinamine
(1E)-1-(4-ETHYLPHENYL)-N-[4-(4-METHYLPHENYL)PIPERAZIN-1-YL]METHANIMINE
(E)-1-(4-ethylphenyl)-N-[4-(4-methylphenyl)piperazin-1-yl]methanimine
307348-40-9 [RN]
N-(4-ethylbenzylidene)-4-(4-methylphenyl)-1-piperazinamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05009160 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 493.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.2±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 49.08
    ACD/KOC (pH 5.5): 214.53
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1026.66
    ACD/KOC (pH 7.4): 4487.96
    Polar Surface Area: 19 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 39.3±7.0 dyne/cm
    Molar Volume: 293.5±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-006 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):  0.7006
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.546E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5053
   Biowin2 (Non-Linear Model)     :   0.0812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1153  (months      )
   Biowin4 (Primary Survey Model) :   2.9791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0223
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3991 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.123E+005
      Log Koc:  5.327 

 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 = 3.087 (BCF = 1222)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.599E+005  hours   (1.083E+004 days)
    Half-Life from Model Lake : 2.835E+006  hours   (1.181E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0111          1.11         1000       
   Water     7.83            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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