ChemSpider 2D Image | Aconiazide | C15H13N3O4

Aconiazide

  • Molecular FormulaC15H13N3O4
  • Average mass299.281 Da
  • Monoisotopic mass299.090607 Da
  • ChemSpider ID4938702
  • Double-bond stereo - Double-bond stereo


More details:






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

{2-[(E)-(Isonicotinoylhydrazono)methyl]phenoxy}acetic acid [ACD/IUPAC Name]
{2-[(E)-(Isonicotinoylhydrazono)methyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
4-22-00-00585 [Beilstein]
4-Pyridinecarboxylic Acid ((2-(Carboxymethoxy)phenyl)methylene)hydrazide
4-Pyridinecarboxylic acid, ((2-(carboxymethoxy)phenyl)methylene)hydrazide
4-Pyridinecarboxylic acid, 4-[2-[(1E)-[2-(carboxymethoxy)phenyl]methylene]hydrazide] [ACD/Index Name]
Acide {2-[(E)-(isonicotinoylhydrazono)méthyl]phénoxy}acétique [French] [ACD/IUPAC Name]
Aconiazide [INN] [Wiki]
Compound 377
(2-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}phenoxy)acetic acid
More...

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

AIDS007703 [DBID]
AIDS-007703 [DBID]
BRN 0300804 [DBID]
BRN0300804 [DBID]

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: 1.611
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 229.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-011  (Modified Grain method)
    Subcooled liquid VP: 9.36E-009 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):  1999
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -16.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2701
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1376
 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):  1.25E-006 Pa (9.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  2.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4477 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.9
      Log Koc:  2.700 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+014  hours   (2.164E+013 days)
    Half-Life from Model Lake : 5.666E+015  hours   (2.361E+014 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       3.54e-009       6.68         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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