ChemSpider 2D Image | MFCD00459302 | C11H9N3O2

MFCD00459302

  • Molecular FormulaC11H9N3O2
  • Average mass215.208 Da
  • Monoisotopic mass215.069473 Da
  • ChemSpider ID4580076
  • Double-bond stereo - Double-bond stereo


More details:






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

2-furaldehyde isonicotinoylhydrazone
4-Pyridinecarboxylic acid, 2-[(1E)-2-furanylmethylene]hydrazide [ACD/Index Name]
6956-53-2 [RN]
FURFURAL ISONICOTINOYLHYDRAZONE
Isonicotinic acid, (2-furfurylidene)hydrazide
ISONICOTINICFURFURYLIDENEHYDRAZIDE
MFCD00459302
N'-[(E)-2-Furylmethylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-2-Furylmethylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-2-Furylméthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
More...

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

977S5K5PYW [DBID]
A0815/0038154 [DBID]
AIDS008955 [DBID]
AIDS-008955 [DBID]
BRN 0185277 [DBID]
NSC 65050 [DBID]
NSC 690255 [DBID]
NSC65050 [DBID]
NSC690255 [DBID]
UNII:977S5K5PYW [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.52
ACD/KOC (pH 5.5): 67.28
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.56
Polar Surface Area: 67 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 170.6±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  5498
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.803e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -10.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4905
   Biowin2 (Non-Linear Model)     :   0.1564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0862
   Biowin6 (MITI Non-Linear Model):   0.0455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8422
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8622 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4007
      Log Koc:  3.603 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+009  hours   (5.735E+007 days)
    Half-Life from Model Lake : 1.502E+010  hours   (6.257E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.74e-006       2.47         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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