ChemSpider 2D Image | 4-(4-Ethyl-1-piperazinyl)benzaldehyde | C13H18N2O

4-(4-Ethyl-1-piperazinyl)benzaldehyde

  • Molecular FormulaC13H18N2O
  • Average mass218.295 Da
  • Monoisotopic mass218.141907 Da
  • ChemSpider ID8688425

More details:

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

197638-76-9 [RN]
4-(4-Ethyl-1-piperazinyl)benzaldehyd [German] [ACD/IUPAC Name]
4-(4-Ethyl-1-piperazinyl)benzaldehyde [ACD/IUPAC Name]
4-(4-Éthyl-1-pipérazinyl)benzaldéhyde [French] [ACD/IUPAC Name]
4-(4-Ethylpiperazin-1-yl)benzaldehyde
Benzaldehyde, 4-(4-ethyl-1-piperazinyl)- [ACD/Index Name]
[197638-76-9] [RN]
19838-08-5 [RN]
4-(4-ethyl-1-piperazin-4-iumyl)benzaldehyde
4-(4-ethylpiperazinyl)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 364.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 158.8±18.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.88
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 6.90
    ACD/KOC (pH 7.4): 112.62
    Polar Surface Area: 24 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 202.0±3.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000347 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):  7531
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.922E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -8.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5177
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2295  (months      )
   Biowin4 (Primary Survey Model) :   3.1534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4660
   Biowin6 (MITI Non-Linear Model):   0.3023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1064
 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):  0.0463 Pa (0.000347 mm Hg)
  Log Koa (Koawin est  ): 10.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-005 
       Octanol/air (Koa) model:  0.00665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.7290 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.5
      Log Koc:  2.189 

 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 = 0.812 (BCF = 6.487)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+007  hours   (4.38E+005 days)
    Half-Life from Model Lake : 1.147E+008  hours   (4.778E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0006          1.4          1000       
   Water     24.1            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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