ChemSpider 2D Image | 6-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2,3-dimethoxybenzoic acid | C17H16N2O6

6-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2,3-dimethoxybenzoic acid

  • Molecular FormulaC17H16N2O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264602

  • Double-bond stereo - Double-bond stereo

More details:

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

6-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2,3-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
6-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2,3-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 6-{(E)-[(2-hydroxybenzoyl)hydrazono]méthyl}-2,3-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 6-[(E)-[2-(2-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxy- [ACD/Index Name]
(E)-6-((2-(2-hydroxybenzoyl)hydrazono)methyl)-2,3-dimethoxybenzoic acid
301320-94-5 [RN]
6-[(2-Hydroxy-benzoyl)-hydrazonomethyl]-2,3-dimethoxy-benzoic acid
6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
6-[(E)-{2-[(2-hydroxyphenyl)carbonyl]hydrazinylidene}methyl]-2,3-dimethoxybenzoic acid

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-013  (Modified Grain method)
    Subcooled liquid VP: 3.7E-011 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):  1323
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2938.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.068E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -15.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1401
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.3071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8398
 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):  4.93E-009 Pa (3.7E-011 mm Hg)
  Log Koa (Koawin est  ): 17.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  608 
       Octanol/air (Koa) model:  4.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4804 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.9
      Log Koc:  2.761 

 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: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+014  hours   (1.026E+013 days)
    Half-Life from Model Lake : 2.688E+015  hours   (1.12E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.01e-006       4.55         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement