ChemSpider 2D Image | 5-[(2E)-2-(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)hydrazino]-2-hydroxybenzoic acid | C14H10N2O6

5-[(2E)-2-(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)hydrazino]-2-hydroxybenzoic acid

  • Molecular FormulaC14H10N2O6
  • Average mass302.239 Da
  • Monoisotopic mass302.053894 Da
  • ChemSpider ID4575383

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(2E)-2-(3-Carboxy-4-oxo-2,5-cyclohexadien-1-yliden)hydrazino]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-[(2E)-2-(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)hydrazino]-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 5-[(2E)-2-(3-carboxy-4-oxo-2,5-cyclohexadién-1-ylidène)hydrazino]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(2E)-2-(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)hydrazinyl]-2-hydroxy- [ACD/Index Name]
15722-48-2 [RN]
3416-24-8 [RN]
MFCD00602469 [MDL number]
Olsalazine [INN] [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 557.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.2±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 73.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 194.1±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.71E-010 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):  2823
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1087 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -18.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9758
   Biowin2 (Non-Linear Model)     :   0.9036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5963
   Biowin6 (MITI Non-Linear Model):   0.2989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4704
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 20.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  4.65E+007 
   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 =  43.3224 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.963 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  232.6
      Log Koc:  2.367 

 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: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+017  hours   (4.422E+015 days)
    Half-Life from Model Lake : 1.158E+018  hours   (4.825E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.83e-010       5.51         1000       
   Water     24.3            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 695 hr

Click to predict properties on the Chemicalize site


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