ChemSpider 2D Image | 2-[(2E)-2-(2-Furylmethylene)hydrazino]-4,6-di(1-piperidinyl)-1,3,5-triazine | C18H25N7O

2-[(2E)-2-(2-Furylmethylene)hydrazino]-4,6-di(1-piperidinyl)-1,3,5-triazine

  • Molecular FormulaC18H25N7O
  • Average mass355.437 Da
  • Monoisotopic mass355.212067 Da
  • ChemSpider ID7841340

  • Double-bond stereo - Double-bond stereo

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

2-[(2E)-2-(2-Furylmethylen)hydrazino]-4,6-di(1-piperidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-(2-Furylmethylene)hydrazino]-4,6-di(1-piperidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-(2-Furylméthylène)hydrazino]-4,6-di(1-pipéridinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-Furancarboxaldehyde, 2-(4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazone [ACD/Index Name]
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4,6-di(piperidin-1-yl)-1,3,5-triazine
2-furaldehyde (4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazone
2-furaldehyde [4,6-di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone
328112-20-5 [RN]
KYNKNROVOLXNFQ-XMHGGMMESA-N
N-(4,6-Di-piperidin-1-yl-[1,3,5]triazin-2-yl)-N'-furan-2-ylmethylene-hydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33159013 [DBID]
BAS 00336236 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 558.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.7±27.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.88
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 18.79
    ACD/KOC (pH 7.4): 254.51
    Polar Surface Area: 83 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 259.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  0.2222
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -8.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6582  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7014  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1860
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8452
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8989 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.8E+005
      Log Koc:  5.447 

 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 = 2.958 (BCF = 908.6)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+007  hours   (5.238E+005 days)
    Half-Life from Model Lake : 1.372E+008  hours   (5.715E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00133         1.71         1000       
   Water     2.73            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.2            3.89e+004    0          
     Persistence Time: 9.34e+003 hr

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