ChemSpider 2D Image | 1-{2-[(4-Bromophenyl)amino]-2-oxoethyl}-4-(1-piperidinylcarbonyl)piperazin-1-ium | C18H26BrN4O2

1-{2-[(4-Bromophenyl)amino]-2-oxoethyl}-4-(1-piperidinylcarbonyl)piperazin-1-ium

  • Molecular FormulaC18H26BrN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5330358

  • Charge - Charge

More details:

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

1-{2-[(4-Bromophenyl)amino]-2-oxoethyl}-4-(1-piperidinylcarbonyl)piperazin-1-ium [ACD/IUPAC Name]
1-{2-[(4-Bromophényl)amino]-2-oxoéthyl}-4-(1-pipéridinylcarbonyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
1-{2-[(4-Bromphenyl)amino]-2-oxoethyl}-4-(1-piperidinylcarbonyl)piperazin-1-ium [German] [ACD/IUPAC Name]
Piperazinium, 1-[2-[(4-bromophenyl)amino]-2-oxoethyl]-4-(1-piperidinylcarbonyl)- [ACD/Index Name]

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

ZINC00644444 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  29
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4790.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.993E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -16.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4472
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   3.0211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0372
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2425
 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):  4.49E-007 Pa (3.37E-009 mm Hg)
  Log Koa (Koawin est  ): 18.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68 
       Octanol/air (Koa) model:  7.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.5213 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4841
      Log Koc:  3.685 

 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 = 1.072 (BCF = 11.81)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.009E+014  hours   (2.92E+013 days)
    Half-Life from Model Lake : 7.646E+015  hours   (3.186E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.22e-009       2.1          1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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