ChemSpider 2D Image | MFCD01066598 | C14H16N4O

MFCD01066598

  • Molecular FormulaC14H16N4O
  • Average mass256.303 Da
  • Monoisotopic mass256.132416 Da
  • ChemSpider ID4500111

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(2-Furyl)-N-[4-(2-pyridinyl)-1-piperazinyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(2-Furyl)-N-[4-(2-pyridinyl)-1-piperazinyl]methanimine [ACD/IUPAC Name]
(E)-1-(2-Furyl)-N-[4-(2-pyridinyl)-1-pipérazinyl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-2-furanylmethylene]-4-(2-pyridinyl)- [ACD/Index Name]
Furan-2-ylmethylene-(4-pyridin-2-yl-piperazin-1-yl)-amine
MFCD01066598
N-[(E)-2-Furylmethylene]-4-(pyridin-2-yl)piperazin-1-amine
(1E)-1-(FURAN-2-YL)-N-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHANIMINE
(1E)-1-FURAN-2-YL-N-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHANIMINE
(E)-1-(furan-2-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00922041 [DBID]
BIM-0033743.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.4±27.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 74.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.07
    Polar Surface Area: 45 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 210.0±7.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-006  (Modified Grain method)
    Subcooled liquid VP: 5.37E-005 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):  314.6
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0664e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2657
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1638  (months      )
   Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7127
 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):  0.00716 Pa (5.37E-005 mm Hg)
  Log Koa (Koawin est  ): 12.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000419 
       Octanol/air (Koa) model:  0.272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.5709 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.271E+004
      Log Koc:  4.356 

 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 = 0.960 (BCF = 9.119)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.938E+008  hours   (1.224E+007 days)
    Half-Life from Model Lake : 3.205E+009  hours   (1.336E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.16e-005       1.52         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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