ChemSpider 2D Image | Tetramethyl 5-[(4-methoxyphenyl)hydrazono]-1,3-cyclopentadiene-1,2,3,4-tetracarboxylate | C20H20N2O9

Tetramethyl 5-[(4-methoxyphenyl)hydrazono]-1,3-cyclopentadiene-1,2,3,4-tetracarboxylate

  • Molecular FormulaC20H20N2O9
  • Average mass432.381 Da
  • Monoisotopic mass432.116882 Da
  • ChemSpider ID2587481

More details:






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

1,3-Cyclopentadiene-1,2,3,4-tetracarboxylic acid, 5-[2-(4-methoxyphenyl)hydrazinylidene]-, tetramethyl ester [ACD/Index Name]
5-[(4-Méthoxyphényl)hydrazono]-1,3-cyclopentadiène-1,2,3,4-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 5-[(4-methoxyphenyl)hydrazono]-1,3-cyclopentadiene-1,2,3,4-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-5-[(4-methoxyphenyl)hydrazono]-1,3-cyclopentadien-1,2,3,4-tetracarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 279.9±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.18
ACD/KOC (pH 5.5): 179.95
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.83
ACD/KOC (pH 7.4): 191.47
Polar Surface Area: 139 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 323.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-008 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):  0.6101
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1321.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3703
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7464  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2169  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0309
   Biowin6 (MITI Non-Linear Model):   0.8492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9219
 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):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 20.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  5.77E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6057 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.98E+004
      Log Koc:  4.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.281E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.714  years  
  Kb Half-Life at pH 7:      17.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.455 (BCF = 284.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.294E+014  hours   (3.872E+013 days)
    Half-Life from Model Lake : 1.014E+016  hours   (4.224E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       2.54e-010       1.78         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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