ChemSpider 2D Image | (3E)-3-({4-[(Carboxymethyl)carbamoyl]phenyl}hydrazono)-6-oxo-1,4-cyclohexadiene-1-carboxylic acid | C16H13N3O6

(3E)-3-({4-[(Carboxymethyl)carbamoyl]phenyl}hydrazono)-6-oxo-1,4-cyclohexadiene-1-carboxylic acid

  • Molecular FormulaC16H13N3O6
  • Average mass343.291 Da
  • Monoisotopic mass343.080444 Da
  • ChemSpider ID7845548

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-({4-[(Carboxymethyl)carbamoyl]phenyl}hydrazono)-6-oxo-1,4-cyclohexadien-1-carbonsäure [German] [ACD/IUPAC Name]
(3E)-3-({4-[(Carboxymethyl)carbamoyl]phenyl}hydrazono)-6-oxo-1,4-cyclohexadiene-1-carboxylic acid [ACD/IUPAC Name]
1,4-Cyclohexadiene-1-carboxylic acid, 3-[2-[4-[[(carboxymethyl)amino]carbonyl]phenyl]hydrazinylidene]-6-oxo-, (3E)- [ACD/Index Name]
Acide (3E)-3-({4-[(carboxyméthyl)carbamoyl]phényl}hydrazono)-6-oxo-1,4-cyclohexadiène-1-carboxylique [French] [ACD/IUPAC Name]
(E)-5-((4-(((Carboxymethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid
(E)-p-((3-Carboxy-4-hydroxyphenyl)azo)hippuric acid
Benzoic acid, 5-((4-(((carboxymethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)-
BX 650 A
BX-650A
Ipsalazida [Spanish]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -4.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 230.9±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-014  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  888.4
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48550 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -22.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9465
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0930  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3068  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3264
 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):  2.91E-009 Pa (2.18E-011 mm Hg)
  Log Koa (Koawin est  ): 22.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  3.9E+009 
   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 =  70.2239 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 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
   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    :  67.78
      Log Koc:  1.831 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+021  hours   (9.281E+019 days)
    Half-Life from Model Lake :  2.43E+022  hours   (1.013E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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-013       3.49         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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