ChemSpider 2D Image | 4-{4-[(3-Isopropoxybenzoyl)amino]phenyl}-1-methylpiperazin-1-ium | C21H28N3O2

4-{4-[(3-Isopropoxybenzoyl)amino]phenyl}-1-methylpiperazin-1-ium

  • Molecular FormulaC21H28N3O2
  • Average mass354.465 Da
  • Monoisotopic mass354.217590 Da
  • ChemSpider ID5336160
  • Charge - Charge


More details:






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

4-{4-[(3-Isopropoxybenzoyl)amino]phenyl}-1-methylpiperazin-1-ium [ACD/IUPAC Name]
4-{4-[(3-Isopropoxybenzoyl)amino]phenyl}-1-methylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-{4-[(3-Isopropoxybenzoyl)amino]phényl}-1-méthylpipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-methyl-4-[4-[[3-(1-methylethoxy)benzoyl]amino]phenyl]- [ACD/Index Name]

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

ZINC00803527 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 456.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.8±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: 3.18
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 9.21
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 45.71
ACD/KOC (pH 7.4): 405.01
Polar Surface Area: 46 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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  6.655
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -13.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.1799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7961  (months      )
   Biowin4 (Primary Survey Model) :   3.0443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3515
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 17.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  2.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8990 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+004
      Log Koc:  4.033 

 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 = 1.958 (BCF = 90.77)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+012  hours   (7.8E+010 days)
    Half-Life from Model Lake : 2.042E+013  hours   (8.509E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.69e-007       1.23         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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