ChemSpider 2D Image | Furonazide | C12H11N3O2

Furonazide

  • Molecular FormulaC12H11N3O2
  • Average mass229.235 Da
  • Monoisotopic mass229.085129 Da
  • ChemSpider ID4655810
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-furonazide
1839466-57-7 [RN]
3460-67-1 [RN]
4-Pyridinecarboxylic Acid [1-(2-Furanyl)ethylidene]hydrazide
4-Pyridinecarboxylic acid, 2-[(1Z)-1-(2-furanyl)ethylidene]hydrazide [ACD/Index Name]
6VUK340ZXI
a-Methylfurfurylidenehydrazide of Isonicotinic Acid
Furonazide [Wiki]
FURONAZIDE, (Z)-
N'-[(1Z)-1-(2-Furyl)ethyliden]isonicotinohydrazid [German] [ACD/IUPAC Name]
More...

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

BRN 0209777 [DBID]
ZINC04975601 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 64.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 73.73
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 74.07
Polar Surface Area: 67 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 185.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    MP  (exp database):  202.3 deg C
    Subcooled liquid VP: 8.03E-006 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):  474.7
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.862E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -10.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.1319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7296
 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):  0.00107 Pa (8.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0919 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2313 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6625
      Log Koc:  3.821 

 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 = 0.933 (BCF = 8.568)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+009  hours   (4.455E+007 days)
    Half-Life from Model Lake : 1.167E+010  hours   (4.861E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.08e-005       2.7          1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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