ChemSpider 2D Image | 1-(Cyclopropylcarbonyl)piperazine | C8H14N2O

1-(Cyclopropylcarbonyl)piperazine

  • Molecular FormulaC8H14N2O
  • Average mass154.210 Da
  • Monoisotopic mass154.110611 Da
  • ChemSpider ID1554859

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

1-(Cyclopropylcarbonyl)piperazine
59878-57-8 [RN]
Cyclopropyl(1-piperazinyl)methanon [German] [ACD/IUPAC Name]
Cyclopropyl(1-piperazinyl)methanone [ACD/IUPAC Name]
Cyclopropyl(1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
cyclopropyl(piperazin-1-yl)methanone
Methanone, cyclopropyl-1-piperazinyl- [ACD/Index Name]
MFCD06369645 [MDL number]
1-(CYCLOPROPANECARBONYL)PIPERAZINE
1-(Cyclopropylcarbonyl)-piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

653314_ALDRICH [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 305.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.5±25.9 °C
Index of Refraction: 1.535
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.12
Polar Surface Area: 32 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 134.1±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Modified Grain method)
    Subcooled liquid VP: 0.0054 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):  6615
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.245E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0381
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8286  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5441
   Biowin6 (MITI Non-Linear Model):   0.4912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2351
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.72 Pa (0.0054 mm Hg)
  Log Koa (Koawin est  ): 9.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  0.000519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0116 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.5
      Log Koc:  2.175 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+008  hours   (5.468E+006 days)
    Half-Life from Model Lake : 1.432E+009  hours   (5.965E+007 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       0.00013         2.35         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Modified Grain method)
    Subcooled liquid VP: 0.0054 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):  6615
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.245E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0381
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8286  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5441
   Biowin6 (MITI Non-Linear Model):   0.4912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2351
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.72 Pa (0.0054 mm Hg)
  Log Koa (Koawin est  ): 9.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  0.000519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0116 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.5
      Log Koc:  2.175 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+008  hours   (5.468E+006 days)
    Half-Life from Model Lake : 1.432E+009  hours   (5.965E+007 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       0.00013         2.35         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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