ChemSpider 2D Image | 1-(Tetrahydro-2-furoyl)piperazine | C9H16N2O2

1-(Tetrahydro-2-furoyl)piperazine

  • Molecular FormulaC9H16N2O2
  • Average mass184.236 Da
  • Monoisotopic mass184.121185 Da
  • ChemSpider ID2016385

More details:

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

(2rs)-1-((tetrahydrofuran-2-yl)carbonyl)piperazine
(2RS)-1-(2-Tetrahydrofuroyl)piperazine
(Piperazin-1-yl)(tetrahydrofuran-2-yl)methanone
1-((TETRAHYDROFURAN-2-YL)CARBONYL)PIPERAZINE, (2R)-
1-((TETRAHYDROFURAN-2-YL)CARBONYL)PIPERAZINE, (2RS)-
1-((TETRAHYDROFURAN-2-YL)CARBONYL)PIPERAZINE, (2S)-
1-(tetrahydro-2-furoyl)-piperazine
1-(Tetrahydro-2-furoyl)piperazine
1-Piperazinyl(tetrahydro-2-furanyl)methanon [German] [ACD/IUPAC Name]
1-Piperazinyl(tetrahydro-2-furanyl)methanone [ACD/IUPAC Name]
More...

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

D9EO38Y085 [DBID]
MFCD00190247 [DBID]
UNII:D9EO38Y085 [DBID]
0N06JZ5L23 [DBID]
CCRIS 4693 [DBID]
E5VE9E3I22 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      120-125 °C / 0.2 mm (416.3134-424.7487 °C / 760 mmHg) Alfa Aesar L18704
      116-118 °C / 1 mm (354.0878-357.2022 °C / 760 mmHg) Oakwood [009856]
  • Miscellaneous

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.6±27.9 °C
Index of Refraction: 1.509
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.33
Polar Surface Area: 42 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 160.6±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000795 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):  8255
       log Kow used: -0.59 (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 :   5.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.229E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -11.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.6823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4759
   Biowin6 (MITI Non-Linear Model):   0.3159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6124
 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):  0.106 Pa (0.000795 mm Hg)
  Log Koa (Koawin est  ): 11.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7010 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.67
      Log Koc:  1.442 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+010  hours   (5.729E+008 days)
    Half-Life from Model Lake :   1.5E+011  hours   (6.25E+009 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       1.36e-006       2.04         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


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