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Search term: 119-54-0 (Found by approved synonym)
ChemSpider 2D Image | N,N-Diethyl-1-piperazinecarboxamide | C9H19N3O

N,N-Diethyl-1-piperazinecarboxamide

  • Molecular FormulaC9H19N3O
  • Average mass185.267 Da
  • Monoisotopic mass185.152817 Da
  • ChemSpider ID60418

More details:

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

119-54-0 [RN]
1-Piperazinecarboxamide, N,N-diethyl- [ACD/Index Name]
204-332-9 [EINECS]
N,N-Diethyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N,N-Diéthyl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N,N-diethylpiperazine-1-carboxamide
[119-54-0] [RN]
1-Piperazinecarboxamide,N,N-diethyl-
4-amino-3,3-dimethylpyrrolidin-2-one
More...

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

BAS 11404358 [DBID]
MFCD06796284 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.1±25.9 °C
Index of Refraction: 1.487
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.33
Polar Surface Area: 36 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 181.6±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    Subcooled liquid VP: 0.00296 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):  1875
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6973e+005 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 :   1.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -10.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.8157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3728
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4262
 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):  0.395 Pa (0.00296 mm Hg)
  Log Koa (Koawin est  ): 10.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-006 
       Octanol/air (Koa) model:  0.00429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000274 
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7817 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.1
      Log Koc:  2.301 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.025E+008  hours   (1.677E+007 days)
    Half-Life from Model Lake : 4.391E+009  hours   (1.829E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.63e-005       2.47         1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

Click to predict properties on the Chemicalize site


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