ChemSpider 2D Image | 1-(2,4-Dimethylbenzyl)-4-{[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}piperazin-1-ium | C20H26N3O2

1-(2,4-Dimethylbenzyl)-4-{[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}piperazin-1-ium

  • Molecular FormulaC20H26N3O2
  • Average mass340.439 Da
  • Monoisotopic mass340.201965 Da
  • ChemSpider ID5249675

  • Charge - Charge

More details:

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

1-(2,4-Dimethylbenzyl)-4-{[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-yliden)methyl]amino}piperazin-1-ium [German] [ACD/IUPAC Name]
1-(2,4-Dimethylbenzyl)-4-{[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}piperazin-1-ium [ACD/IUPAC Name]
1-(2,4-Diméthylbenzyl)-4-{[(2-hydroxy-4-oxo-2,5-cyclohexadién-1-ylidène)méthyl]amino}pipérazin-1-ium [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 4-[[[4-[(2,4-dimethylphenyl)methyl]-1-piperazinyl]amino]methylene]-3-hydroxy-, conjugate monoacid [ACD/Index Name]
Piperazinium, 1-[(2,4-dimethylphenyl)methyl]-4-[[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino]- [ACD/Index Name]

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

ZINC04898301 [DBID]

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

Density:
Boiling Point: 459.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  603.2
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43322 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -16.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.0984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1820  (months      )
   Biowin4 (Primary Survey Model) :   3.0402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3211
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3092
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  3.5E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.7046 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3134
      Log Koc:  3.496 

 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 = 0.269 (BCF = 1.86)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+015  hours   (1.441E+014 days)
    Half-Life from Model Lake : 3.772E+016  hours   (1.572E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.58e-008       0.984        1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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