ChemSpider 2D Image | N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide | C10H21N3O2

N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide

  • Molecular FormulaC10H21N3O2
  • Average mass215.293 Da
  • Monoisotopic mass215.163376 Da
  • ChemSpider ID142138

More details:






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

1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, 4-oxide [ACD/Index Name]
34812-73-2 [RN]
4-Oxyde de N,N-diéthyl-4-méthyl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-methyl-1-piperazincarboxamid-4-oxid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide [ACD/IUPAC Name]
4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate
Dec N-oxide
Diethylcarbamazine N-oxide
Diethylcarbamazine-N-oxide
N,N-diethyl-4-methyl-4-oxidopiperazin-4-ium-1-carboxamide

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

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): -0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.84
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.35
    Polar Surface Area: 41 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) =  -2.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  492.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.62E-012  (Modified Grain method)
        Subcooled liquid VP: 3.24E-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):  3.527e+005
           log Kow used: -2.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7849.7 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 :   4.52E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.921E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.69  (KowWin est)
      Log Kaw used:  -19.733  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.043
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6446
       Biowin2 (Non-Linear Model)     :   0.4843
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2383
       Biowin6 (MITI Non-Linear Model):   0.1679
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2684
     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):  4.32E-008 Pa (3.24E-010 mm Hg)
      Log Koa (Koawin est  ): 17.043
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  69.4 
           Octanol/air (Koa) model:  2.71E+004 
       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 =  42.0465 E-12 cm3/molecule-sec
          Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.053 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  357.3
          Log Koc:  2.553 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -2.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.905E+018  hours   (7.938E+016 days)
        Half-Life from Model Lake : 2.078E+019  hours   (8.659E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       2.39e-011       6.11         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement