ChemSpider 2D Image | N,N'-Dimethyl-N,N'-diphenyl-1,4-piperazinedicarboxamide | C20H24N4O2

N,N'-Dimethyl-N,N'-diphenyl-1,4-piperazinedicarboxamide

  • Molecular FormulaC20H24N4O2
  • Average mass352.430 Da
  • Monoisotopic mass352.189911 Da
  • ChemSpider ID1117210

More details:

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

1,4-Piperazinedicarboxamide, N1,N4-dimethyl-N1,N4-diphenyl- [ACD/Index Name]
N,N'-Dimethyl-N,N'-diphenyl-1,4-piperazindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Dimethyl-N,N'-diphenyl-1,4-piperazinedicarboxamide [ACD/IUPAC Name]
N,N'-Diméthyl-N,N'-diphényl-1,4-pipérazinedicarboxamide [French] [ACD/IUPAC Name]
N,N'-Dimethyl-N,N'-diphenylpiperazine-1,4-dicarboxamide
1-N,4-N-dimethyl-1-N,4-N-diphenylpiperazine-1,4-dicarboxamide
431916-91-5 [RN]
AC1LPJXC
AGN-PC-0K3T1U
AKOS002245432
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/40904272 [DBID]
ZINC01165868 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 210.2±21.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.02
    ACD/KOC (pH 5.5): 953.72
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.03
    ACD/KOC (pH 7.4): 953.77
    Polar Surface Area: 47 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 282.8±3.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  125.1
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.597E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -16.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.8323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1745
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3211
 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):  1.22E-005 Pa (9.18E-008 mm Hg)
  Log Koa (Koawin est  ): 18.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  2.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7889 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8777
      Log Koc:  3.943 

 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 = 0.815 (BCF = 6.53)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.551E+014  hours   (2.313E+013 days)
    Half-Life from Model Lake : 6.056E+015  hours   (2.523E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.59e-010       5.49         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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