ChemSpider 2D Image | 4-[(4-Ethylbenzylidene)amino]-1-(1-naphthylmethyl)piperazin-1-ium | C24H28N3

4-[(4-Ethylbenzylidene)amino]-1-(1-naphthylmethyl)piperazin-1-ium

  • Molecular FormulaC24H28N3
  • Average mass358.499 Da
  • Monoisotopic mass358.227783 Da
  • ChemSpider ID1495337
  • Charge - Charge


More details:






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

4-[(4-Ethylbenzyliden)amino]-1-(1-naphthylmethyl)piperazin-1-ium [German] [ACD/IUPAC Name]
4-[(4-Ethylbenzylidene)amino]-1-(1-naphthylmethyl)piperazin-1-ium [ACD/IUPAC Name]
4-[(4-Éthylbenzylidène)amino]-1-(1-naphtylméthyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[[(4-ethylphenyl)methylene]amino]-1-(1-naphthalenylmethyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 533.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.2±29.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 135.08
ACD/KOC (pH 5.5): 504.05
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2041.90
ACD/KOC (pH 7.4): 7619.52
Polar Surface Area: 20 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.2354
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4268
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0795  (months      )
   Biowin4 (Primary Survey Model) :   2.9754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3877
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9442
 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):  7.87E-006 Pa (5.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  65.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9668 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+007
      Log Koc:  7.082 

 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 = 3.244 (BCF = 1756)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.225E+007  hours   (3.844E+006 days)
    Half-Life from Model Lake : 1.006E+009  hours   (4.193E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000928        1.43         1000       
   Water     5.75            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.59e+003 hr




                    

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