ChemSpider 2D Image | 2,2'-{(1,5-Dioxo-1,5-pentanediyl)bis[(1E)-2-hydrazinyl-1-ylidene(E)methylylidene]}dibenzoic acid | C21H20N4O6

2,2'-{(1,5-Dioxo-1,5-pentanediyl)bis[(1E)-2-hydrazinyl-1-ylidene(E)methylylidene]}dibenzoic acid

  • Molecular FormulaC21H20N4O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259066

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-{(1,5-Dioxo-1,5-pentandiyl)bis[(1E)-2-hydrazinyl-1-yliden(E)methylyliden]}dibenzoesäure [German] [ACD/IUPAC Name]
2,2'-{(1,5-Dioxo-1,5-pentanediyl)bis[(1E)-2-hydrazinyl-1-ylidene(E)methylylidene]}dibenzoic acid [ACD/IUPAC Name]
2,2'-{(1,5-dioxopentane-1,5-diyl)bis[(1E)hydrazin-2-yl-1-ylidene(E)methylylidene]}dibenzoic acid
Acide 2,2'-{(1,5-dioxo-1,5-pentanediyl)bis[(1E)-2-hydrazinyl-1-ylidène(E)méthylylidène]}dibenzoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 1,5-bis[2-[(1E)-(2-carboxyphenyl)methylene]hydrazide] [ACD/Index Name]
2,2'-((1E,1'E)-(2,2'-glutaroylbis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))dibenzoic acid
2-[(1E)-[(4-{N'-[(1E)-(2-carboxyphenyl)methylidene]hydrazinecarbonyl}butanamido)imino]methyl]benzoic acid
2-[(1E)-2-(4-{N-[(1E)-2-(2-carboxyphenyl)-1-azavinyl]carbamoyl}butanoylamino)-2-azavinyl]benzoic acid
2-[(E)-[[5-[(2E)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
2-[[[5-[N'-(2-carboxybenzylidene)hydrazino]-5-keto-pentanoyl]hydrazono]methyl]benzoic acid
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    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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-018  (Modified Grain method)
    Subcooled liquid VP: 1.18E-014 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):  308.3
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3753.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.459E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -20.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8992
   Biowin2 (Non-Linear Model)     :   0.8614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.1128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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):  1.57E-012 Pa (1.18E-014 mm Hg)
  Log Koa (Koawin est  ): 21.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+006 
       Octanol/air (Koa) model:  6.55E+008 
   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 =  24.7115 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.451E+005
      Log Koc:  5.162 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+019  hours   (5.609E+017 days)
    Half-Life from Model Lake : 1.469E+020  hours   (6.119E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       2.36e-007       10.4         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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