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Search term: MF = 'C_{26}H_{24}N_{2}O_{6}'
ChemSpider 2D Image | 1,4-Phenylenebis[nitrilo(E)methylylidene-2-methoxy-4,1-phenylene] diacetate | C26H24N2O6

1,4-Phenylenebis[nitrilo(E)methylylidene-2-methoxy-4,1-phenylene] diacetate

  • Molecular FormulaC26H24N2O6
  • Average mass460.479 Da
  • Monoisotopic mass460.163422 Da
  • ChemSpider ID1050179

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Phenylenbis[nitrilo(E)methylyliden-2-methoxy-4,1-phenylen]-diacetat [German] [ACD/IUPAC Name]
1,4-Phenylenebis[nitrilo(E)methylylidene-2-methoxy-4,1-phenylene] diacetate [ACD/IUPAC Name]
Diacétate de 1,4-phénylènebis[nitrilo(E)méthylylidène-2-méthoxy-4,1-phénylène] [French] [ACD/IUPAC Name]
Phenol, 4,4'-[1,4-phenylenebis[nitrilo(E)methylidyne]]bis[2-methoxy-, diacetate (ester) [ACD/Index Name]
((1E,1'E)-(1,4-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-methoxy-4,1-phenylene) diacetate
1197242-28-6 [RN]
4-((1E)-2-{4-[(1E)-2-(4-acetyloxy-3-methoxyphenyl)-1-azavinyl]phenyl}-2-azavinyl)-2-methoxyphenyl acetate
4-({[4-({(E)-[4-(acetyloxy)-3-methoxyphenyl]methylidene}amino)phenyl]imino}methyl)-2-methoxyphenyl acetate
4-[(1E)-({4-[(E)-{[4-(ACETYLOXY)-3-METHOXYPHENYL]METHYLIDENE}AMINO]PHENYL}IMINO)METHYL]-2-METHOXYPHENYL ACETATE
Acetic acid 4-({4-[(4-acetoxy-3-methoxy-benzylidene)-amino]-phenylimino}-methyl)-2-methoxy-phenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1772/0075099 [DBID]
TimTec1_005541 [DBID]
ZINC01060016 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 213.7±24.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 422.95
    ACD/KOC (pH 5.5): 2601.04
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 445.00
    ACD/KOC (pH 7.4): 2736.63
    Polar Surface Area: 96 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 391.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.7787
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -10.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1405
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.1937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3294
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 14.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  38.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9163 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.657E+005
      Log Koc:  5.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.696E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.730  days   
  Kb Half-Life at pH 7:      47.299  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.199 (BCF = 158.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+009  hours   (5.746E+007 days)
    Half-Life from Model Lake : 1.505E+010  hours   (6.269E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00329         3.13         1000       
   Water     11.4            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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