ChemSpider 2D Image | Dimethyl 2-[(4-methoxyphenyl)hydrazono]-3-oxopentanedioate | C14H16N2O6

Dimethyl 2-[(4-methoxyphenyl)hydrazono]-3-oxopentanedioate

  • Molecular FormulaC14H16N2O6
  • Average mass308.287 Da
  • Monoisotopic mass308.100830 Da
  • ChemSpider ID2065593

More details:

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

2-[(4-Méthoxyphényl)hydrazono]-3-oxopentanedioate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[(4-methoxyphenyl)hydrazono]-3-oxopentanedioate [ACD/IUPAC Name]
Dimethyl-2-[(4-methoxyphenyl)hydrazono]-3-oxopentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-[2-(4-methoxyphenyl)hydrazinylidene]-3-oxo-, dimethyl ester [ACD/Index Name]
121582-52-3 [RN]
dimethyl 2-(2-(4-methoxyphenyl)hydrazono)-3-oxopentanedioate
dimethyl 2-[(4-methoxyphenyl)hydrazinylidene]-3-oxopentanedioate
Dimethyl 2-[2-(4-methoxyphenyl)hydrazono]-3-oxopentanedioate
MFCD07698581 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 92.46
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.19
Polar Surface Area: 103 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 247.6±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  6659
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -12.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0879
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9158  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8789
   Biowin6 (MITI Non-Linear Model):   0.8379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3715
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 12.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3814 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.766E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.912  days   
  Kb Half-Life at pH 7:     139.123  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+010  hours   (1.87E+009 days)
    Half-Life from Model Lake : 4.897E+011  hours   (2.04E+010 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       3.3e-007        6.69         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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