ChemSpider 2D Image | 2-{2-[(Z)-[(2E)-(6-Oxo-3-sulfo-2,4-cyclohexadien-1-ylidene)hydrazono](phenyl)methyl]hydrazino}benzoic acid | C20H16N4O6S

2-{2-[(Z)-[(2E)-(6-Oxo-3-sulfo-2,4-cyclohexadien-1-ylidene)hydrazono](phenyl)methyl]hydrazino}benzoic acid

  • Molecular FormulaC20H16N4O6S
  • Average mass440.429 Da
  • Monoisotopic mass440.079041 Da
  • ChemSpider ID4510506
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{2-[(Z)-[(2E)-(6-Oxo-3-sulfo-2,4-cyclohexadien-1-yliden)hydrazono](phenyl)methyl]hydrazino}benzoesäure [German] [ACD/IUPAC Name]
2-{2-[(Z)-[(2E)-(6-Oxo-3-sulfo-2,4-cyclohexadien-1-ylidene)hydrazono](phenyl)methyl]hydrazino}benzoic acid [ACD/IUPAC Name]
Acide 2-{2-[(Z)-[(2E)-(6-oxo-3-sulfo-2,4-cyclohexadién-1-ylidène)hydrazono](phényl)méthyl]hydrazino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[2-[(Z)-[(2E)-2-(6-oxo-3-sulfo-2,4-cyclohexadien-1-ylidene)hydrazinylidene]phenylmethyl]hydrazinyl]- [ACD/Index Name]
135-52-4 [RN]
2-({N'-[(6-OXO-3-SULFOCYCLOHEXA-2,4-DIEN-1-YLIDENE)AMINO]-1-PHENYLMETHANIMIDAMIDO}AMINO)BENZOIC ACID
2-(1-(2-Hydroxy-5-sulfophenyl)-3-phenyl-5-formazano)benzoic acid
2-(1-(2-Hydroxy-5-sulphophenyl)-3-phenyl-5-formazano)benzoic acid
Benzoic acid, 2-((((2-hydroxy-5-sulfophenyl)azo)phenylmethylene)hydrazino)-
Benzoic acid, 2-(1-(2-hydroxy-5-sulfophenyl)-3-phenyl-5-formazano)-
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 297.0±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-019  (Modified Grain method)
    Subcooled liquid VP: 3.18E-016 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):  0.1473
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -21.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9580
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3839
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1515
 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):  4.24E-014 Pa (3.18E-016 mm Hg)
  Log Koa (Koawin est  ): 24.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+007 
       Octanol/air (Koa) model:  2.61E+011 
   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 = 254.7508 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  369.6
      Log Koc:  2.568 

 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: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.028E+020  hours   (8.448E+018 days)
    Half-Life from Model Lake : 2.212E+021  hours   (9.216E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       3.21e-007       0.979        1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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