ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)carbamoyl]piperazin-1-ium | C20H24N3O3

1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)carbamoyl]piperazin-1-ium

  • Molecular FormulaC20H24N3O3
  • Average mass354.422 Da
  • Monoisotopic mass354.181213 Da
  • ChemSpider ID5525991

  • Charge - Charge

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)carbamoyl]piperazin-1-ium [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)carbamoyl]piperazin-1-ium [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-4-[(4-méthylphényl)carbamoyl]pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-methylphenyl)amino]carbonyl]- [ACD/Index Name]

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

ZINC04324881 [DBID]

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

Density:
Boiling Point: 553.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 10.06
ACD/KOC (pH 5.5): 111.93
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.28
ACD/KOC (pH 7.4): 581.81
Polar Surface Area: 55 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  140.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1199.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.495E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -12.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2660
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0712  (months      )
   Biowin4 (Primary Survey Model) :   2.9618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1802
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3014
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.6787 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.799 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.9
      Log Koc:  2.294 

 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 = 0.763 (BCF = 5.799)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+011  hours   (9.799E+009 days)
    Half-Life from Model Lake : 2.566E+012  hours   (1.069E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       2.98e-006       0.491        1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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