ChemSpider 2D Image | 4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-N,N-dimethylaniline | C20H27N3O

4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-N,N-dimethylaniline

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID667996

More details:

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

4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{[4-(2-Méthoxyphényl)-1-pipérazinyl]méthyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-N,N-dimethyl- [ACD/Index Name]
(4-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}phenyl)dimethylamine

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

CBDivE_014433 [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: 467.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 133.4±25.9 °C
Index of Refraction: 1.599
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 36.75
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 154.07
ACD/KOC (pH 7.4): 1141.92
Polar Surface Area: 19 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 293.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  58.73
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1087
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5913  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2252
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7000
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.7815 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.007 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.456E+004
      Log Koc:  4.539 

 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 = 2.166 (BCF = 146.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.589E+008  hours   (2.329E+007 days)
    Half-Life from Model Lake : 6.097E+009  hours   (2.54E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       4.75e-006       0.8          1000       
   Water     4.4             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.883           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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