ChemSpider 2D Image | 2,2'-[{4-[(E)-{[(4-Methoxyphenoxy)acetyl]hydrazono}methyl]-1,2-phenylene}bis(oxy)]diacetic acid | C20H20N2O9

2,2'-[{4-[(E)-{[(4-Methoxyphenoxy)acetyl]hydrazono}methyl]-1,2-phenylene}bis(oxy)]diacetic acid

  • Molecular FormulaC20H20N2O9
  • Average mass432.381 Da
  • Monoisotopic mass432.116882 Da
  • ChemSpider ID7870259

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-[{4-[(E)-{[(4-Methoxyphenoxy)acetyl]hydrazono}methyl]-1,2-phenylen}bis(oxy)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[{4-[(E)-{[(4-Methoxyphenoxy)acetyl]hydrazono}methyl]-1,2-phenylene}bis(oxy)]diacetic acid [ACD/IUPAC Name]
Acetic acid, 2,2'-[[4-[(E)-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-1,2-phenylene]bis(oxy)]bis- [ACD/Index Name]
Acide 2,2'-[{4-[(E)-{[2-(4-méthoxyphénoxy)acétyl]hydrazono}méthyl]-1,2-phénylène}bis(oxy)]diacétique [French] [ACD/IUPAC Name]
(2-Carboxymethoxy-5-{[2-(4-methoxy-phenoxy)-acetyl]-hydrazonomethyl}-phenoxy)-acetic acid
2-(5-{(1E)-2-[2-(4-methoxyphenoxy)acetylamino]-2-azavinyl}-2-(carboxymethoxy)phenoxy)acetic acid
2-(CARBOXYMETHOXY)-4-[(1E)-{[2-(4-METHOXYPHENOXY)ACETAMIDO]IMINO}METHYL]PHENOXYACETIC ACID
2,2'-[{4-[(E)-{2-[(4-methoxyphenoxy)acetyl]hydrazinylidene}methyl]benzene-1,2-diyl}bis(oxy)]diacetic acid
2-[2-(CARBOXYMETHOXY)-4-[(1E)-{[2-(4-METHOXYPHENOXY)ACETAMIDO]IMINO}METHYL]PHENOXY]ACETIC ACID

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

A0465/0021505 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 318.2±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-012 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):  56.74
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -20.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2147
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7404  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3035  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7655
   Biowin6 (MITI Non-Linear Model):   0.5036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2852
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 21.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  2.57E+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 =  84.8605 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 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    :  4.786E+004
      Log Koc:  4.680 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.865E+019  hours   (1.194E+018 days)
    Half-Life from Model Lake : 3.125E+020  hours   (1.302E+019 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       8.42e-010       3.02         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

Click to predict properties on the Chemicalize site


Advertisement