ChemSpider 2D Image | Methyl {3-[(E)-{[(8-quinolinyloxy)acetyl]hydrazono}methyl]-1H-indol-1-yl}acetate | C23H20N4O4

Methyl {3-[(E)-{[(8-quinolinyloxy)acetyl]hydrazono}methyl]-1H-indol-1-yl}acetate

  • Molecular FormulaC23H20N4O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275923

  • Double-bond stereo - Double-bond stereo

More details:

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

{3-[(E)-{[2-(8-Quinoléinyloxy)acétyl]hydrazono}méthyl]-1H-indol-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-1-acetic acid, 3-[(E)-[2-[2-(8-quinolinyloxy)acetyl]hydrazinylidene]methyl]-, methyl ester [ACD/Index Name]
2-[3-[[[1-oxo-2-(8-quinolinyloxy)ethyl]hydrazinylidene]methyl]-1-indolyl]acetic acid methyl ester
Methyl {3-[(E)-{[(8-quinolinyloxy)acetyl]hydrazono}methyl]-1H-indol-1-yl}acetate [ACD/IUPAC Name]
Methyl-{3-[(E)-{[(8-chinolinyloxy)acetyl]hydrazono}methyl]-1H-indol-1-yl}acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(3-((2-(2-(quinolin-8-yloxy)acetyl)hydrazono)methyl)-1H-indol-1-yl)acetate
2-[3-[(E)-[[2-(8-quinolyloxy)acetyl]hydrazono]methyl]indol-1-yl]acetic acid methyl ester
444320-78-9 [RN]
methyl (3-{2-[(8-quinolinyloxy)acetyl]carbohydrazonoyl}-1H-indol-1-yl)acetate
methyl 2-[3-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]indol-1-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04739656 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  0.6159
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -17.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8554
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1921
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1417
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  6.18E+007 
   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 = 212.2202 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  8.257E+005
      Log Koc:  5.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.540 (BCF = 34.67)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+016  hours   (6.31E+014 days)
    Half-Life from Model Lake : 1.652E+017  hours   (6.883E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       8.38e-008       1.21         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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