ChemSpider 2D Image | 3-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-propanamine | C14H23N3O

3-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-propanamine

  • Molecular FormulaC14H23N3O
  • Average mass249.352 Da
  • Monoisotopic mass249.184113 Da
  • ChemSpider ID1641045

More details:

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

1-Piperazinepropanamine, 4-(4-methoxyphenyl)- [ACD/Index Name]
3-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-propanamin [German] [ACD/IUPAC Name]
3-[4-(4-Methoxyphenyl)-1-piperazinyl]-1-propanamine [ACD/IUPAC Name]
3-[4-(4-Méthoxyphényl)-1-pipérazinyl]-1-propanamine [French] [ACD/IUPAC Name]
3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-amine
[40255-50-3] [RN]
1-Piperazinepropanamine,4-(4-methoxyphenyl)-
3-(4-(4-Methoxyphenyl)piperazin-1-yl)propan-1-amine
3-[4-(4-Methoxyphenyl)piperazin-1-yl]-propan-1-amine
3-[4-(4-methoxyphenyl)piperazinyl]propylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03030379 [DBID]
MLS000063172 [DBID]
SMR000074664 [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: 404.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.1±28.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 74.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -3.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 42 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 234.5±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):  357.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-006  (Modified Grain method)
    Subcooled liquid VP: 8.61E-005 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):  1.717e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3431e+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 :   2.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -10.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.1652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1048  (months      )
   Biowin4 (Primary Survey Model) :   3.0324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2896
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8217
 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):  0.0115 Pa (8.61E-005 mm Hg)
  Log Koa (Koawin est  ): 12.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  0.504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00935 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.1178 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.492 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1423
      Log Koc:  3.153 

 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 = 0.338 (BCF = 2.176)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.463E+009  hours   (1.443E+008 days)
    Half-Life from Model Lake : 3.778E+010  hours   (1.574E+009 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       2.61e-006       0.916        1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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