ChemSpider 2D Image | 1-[(5-Methyl-2-furyl)methyl]piperazine | C10H16N2O

1-[(5-Methyl-2-furyl)methyl]piperazine

  • Molecular FormulaC10H16N2O
  • Average mass180.247 Da
  • Monoisotopic mass180.126266 Da
  • ChemSpider ID12286389

More details:

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

1-((5-Methylfuran-2-yl)methyl)piperazine
1-[(5-Methyl-2-furyl)methyl]piperazin [German] [ACD/IUPAC Name]
1-[(5-Methyl-2-furyl)methyl]piperazine [ACD/IUPAC Name]
1-[(5-Méthyl-2-furyl)méthyl]pipérazine [French] [ACD/IUPAC Name]
1-[(5-methylfuran-2-yl)methyl]piperazine
873433-11-5 [RN]
Piperazine, 1-[(5-methyl-2-furanyl)methyl]- [ACD/Index Name]
[873433-11-5] [RN]
1-(5-Methyl-furan-2-ylmethyl)-piperazine
5-methyl-2-(piperazinylmethyl)furan

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

MFCD07612572 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 259.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 110.7±25.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.24
    Polar Surface Area: 28 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 170.9±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00636 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):  7.279e+004
       log Kow used: 1.04 (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 :   4.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.800E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -7.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6650
   Biowin2 (Non-Linear Model)     :   0.4783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1115
 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):  0.848 Pa (0.00636 mm Hg)
  Log Koa (Koawin est  ): 8.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  0.000153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.0121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.3699 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.893 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2373
      Log Koc:  3.375 

 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 = 0.098 (BCF = 1.255)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+006  hours   (7.635E+004 days)
    Half-Life from Model Lake : 1.999E+007  hours   (8.329E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00506         0.83         1000       
   Water     40.8            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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