ChemSpider 2D Image | 1-Benzyl-4-{2-[(4-butylphenyl)amino]-2-oxoethyl}piperazinediium | C23H33N3O

1-Benzyl-4-{2-[(4-butylphenyl)amino]-2-oxoethyl}piperazinediium

  • Molecular FormulaC23H33N3O
  • Average mass367.526 Da
  • Monoisotopic mass367.261261 Da
  • ChemSpider ID5451740

  • Charge - Charge

More details:

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

1-Benzyl-4-{2-[(4-butylphenyl)amino]-2-oxoethyl}piperazindiium [German] [ACD/IUPAC Name]
1-Benzyl-4-{2-[(4-butylphenyl)amino]-2-oxoethyl}piperazinediium [ACD/IUPAC Name]
1-Benzyl-4-{2-[(4-butylphényl)amino]-2-oxoéthyl}pipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[2-[(4-butylphenyl)amino]-2-oxoethyl]-4-(phenylmethyl)- [ACD/Index Name]

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

ZINC04118596 [DBID]

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

Density:
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 34.37
ACD/KOC (pH 5.5): 221.59
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 334.74
ACD/KOC (pH 7.4): 2158.19
Polar Surface Area: 38 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-009 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):  1.844
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.398E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6643
   Biowin2 (Non-Linear Model)     :   0.5704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0731  (months      )
   Biowin4 (Primary Survey Model) :   3.1552  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2282
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4507
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 16.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  1.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7872 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.098E+005
      Log Koc:  5.322 

 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 = 2.395 (BCF = 248.1)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.033E+011  hours   (1.264E+010 days)
    Half-Life from Model Lake : 3.309E+012  hours   (1.379E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       4.87e-006       1.2          1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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