ChemSpider 2D Image | 1-Methyl-4-{2-oxo-2-[(4-phenoxyphenyl)amino]ethyl}piperazinediium | C19H25N3O2

1-Methyl-4-{2-oxo-2-[(4-phenoxyphenyl)amino]ethyl}piperazinediium

  • Molecular FormulaC19H25N3O2
  • Average mass327.420 Da
  • Monoisotopic mass327.193573 Da
  • ChemSpider ID4251696

  • Charge - Charge

More details:

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

1-Methyl-4-{2-oxo-2-[(4-phenoxyphenyl)amino]ethyl}piperazindiium [German] [ACD/IUPAC Name]
1-Methyl-4-{2-oxo-2-[(4-phenoxyphenyl)amino]ethyl}piperazinediium [ACD/IUPAC Name]
1-Méthyl-4-{2-oxo-2-[(4-phénoxyphényl)amino]éthyl}pipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-methyl-4-[2-oxo-2-[(4-phenoxyphenyl)amino]ethyl]- [ACD/Index Name]

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

ZINC00236600 [DBID]

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

Density:
Boiling Point: 509.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.8±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.76
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 19.78
ACD/KOC (pH 7.4): 245.38
Polar Surface Area: 47 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  86.13
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -13.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6523
   Biowin2 (Non-Linear Model)     :   0.6639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8801  (months      )
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8778
 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):  4.67E-006 Pa (3.5E-008 mm Hg)
  Log Koa (Koawin est  ): 16.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  3.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8525 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7259
      Log Koc:  3.861 

 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 = 1.107 (BCF = 12.8)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.722E+012  hours   (1.134E+011 days)
    Half-Life from Model Lake :  2.97E+013  hours   (1.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       8.55e-008       1.28         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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