ChemSpider 2D Image | 1-{1-Ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-piperidinyl}methanamine | C19H32N4O

1-{1-Ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-piperidinyl}methanamine

  • Molecular FormulaC19H32N4O
  • Average mass332.484 Da
  • Monoisotopic mass332.257599 Da
  • ChemSpider ID7450467

More details:

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

1-{1-Ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-piperidinyl}methanamin [German] [ACD/IUPAC Name]
1-{1-Ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-piperidinyl}methanamine [ACD/IUPAC Name]
1-{1-Éthyl-4-[4-(4-méthoxyphényl)-1-pipérazinyl]-4-pipéridinyl}méthanamine [French] [ACD/IUPAC Name]
1-{1-Ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl}methanamine
4-Piperidinemethanamine, 1-ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.4±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 45 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 308.7±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  5616
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9447e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -14.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0753
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4710  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0549
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8164
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 15.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.0684 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.980 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.033E+004
      Log Koc:  4.308 

 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 = 0.342 (BCF = 2.198)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.85E+012  hours   (3.271E+011 days)
    Half-Life from Model Lake : 8.564E+013  hours   (3.568E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.59e-009       0.699        1000       
   Water     40.9            4.32e+003    1000       
   Soil      59              8.64e+003    1000       
   Sediment  0.0992          3.89e+004    0          
     Persistence Time: 1.91e+003 hr

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