ChemSpider 2D Image | 2-Furoic piperazide | C9H12N2O2

2-Furoic piperazide

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID478652

More details:






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

1-(2-furoyl)piperazine
1-(2-furoyl)piperazine|FURAN-2-YL-PIPERAZIN-1-YL-METHANONE
254-823-7 [EINECS]
2-Furoic piperazide
2-Furyl(1-piperazinyl)methanon [German] [ACD/IUPAC Name]
2-Furyl(1-piperazinyl)methanone [ACD/IUPAC Name]
2-Furyl(1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
2-Furyl(piperazin-1-yl)methanone
40172-95-0 [RN]
Methanone, 2-furanyl-1-piperazinyl- [ACD/Index Name]
More...

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

8AUX72LL1P [DBID]
MFCD00038831 [DBID]
558966_ALDRICH [DBID]
CCRIS 4693 [DBID]
ChemDiv2_000230 [DBID]
EU-0033740 [DBID]
SDCCGMLS-0065725.P001 [DBID]
UNII:8AUX72LL1P [DBID]
UNII-8AUX72LL1P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12547]
    • Safety:

      20/21/22 Novochemy [NC-12547]
      20/21/36/37/39 Novochemy [NC-12547]
      26-37 Alfa Aesar A16773
      36/37/38 Alfa Aesar A16773
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16773
      GHS07 Biosynth W-106385
      GHS07; GHS09 Novochemy [NC-12547]
      H304; H403 Novochemy [NC-12547]
      H315; H319; H335 Biosynth W-106385
      H315-H319-H335 Alfa Aesar A16773
      Irritant SynQuest 4H48-1-1D
      P261; P305+P351+P338 Biosynth W-106385
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16773
      P309+P311; P211; P242 Novochemy [NC-12547]
      R22 Novochemy [NC-12547]
      Warning Alfa Aesar A16773
      Warning Biosynth W-106385
      Warning Novochemy [NC-12547]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 320.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.5±25.1 °C
Index of Refraction: 1.529
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 45 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 153.4±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.00086 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):  1.238e+004
       log Kow used: -0.78 (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 :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0257
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4395
   Biowin6 (MITI Non-Linear Model):   0.3167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3208
 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):  0.115 Pa (0.00086 mm Hg)
  Log Koa (Koawin est  ): 9.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  0.000706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000944 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.0535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.7078 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.7
      Log Koc:  2.317 

 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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.574E+008  hours   (2.323E+007 days)
    Half-Life from Model Lake : 6.081E+009  hours   (2.534E+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       3.32e-005       1.76         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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