ChemSpider 2D Image | 4-{2-[(2-Methoxyphenoxy)acetyl]hydrazino}-4-oxobutanoic acid | C13H16N2O6

4-{2-[(2-Methoxyphenoxy)acetyl]hydrazino}-4-oxobutanoic acid

  • Molecular FormulaC13H16N2O6
  • Average mass296.276 Da
  • Monoisotopic mass296.100830 Da
  • ChemSpider ID1284353

More details:

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

4-{2-[(2-Methoxyphenoxy)acetyl]hydrazino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{2-[(2-Methoxyphenoxy)acetyl]hydrazino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{2-[2-(2-méthoxyphénoxy)acétyl]hydrazino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[2-[2-(2-methoxyphenoxy)acetyl]hydrazide] [ACD/Index Name]
3-{N'-[2-(2-Methoxy-phenoxy)-acetyl]-hydrazinocarbonyl}-propionic acid
3-{N-[2-(2-methoxyphenoxy)acetylamino]carbamoyl}propanoic acid
4-(2-(2-(2-methoxyphenoxy)acetyl)hydrazinyl)-4-oxobutanoic acid
4-{2-[(2-methoxyphenoxy)acetyl]hydrazinyl}-4-oxobutanoic acid
4-{2-[2-(2-methoxyphenoxy)acetyl]hydrazino}-4-oxobutanoic acid
458551-53-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.2±28.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.05
    ACD/LogD (pH 5.5): -1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.15
    ACD/LogD (pH 7.4): -2.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 226.5±3.0 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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  1845
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -15.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9430
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9956
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8174 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.66
      Log Koc:  1.294 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.349E+014  hours   (9.788E+012 days)
    Half-Life from Model Lake : 2.563E+015  hours   (1.068E+014 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       1.32e-007       6.61         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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