ChemSpider 2D Image | 3-({4-[(E)-{[(8-Quinolinyloxy)acetyl]hydrazono}methyl]phenoxy}methyl)benzoic acid | C26H21N3O5

3-({4-[(E)-{[(8-Quinolinyloxy)acetyl]hydrazono}methyl]phenoxy}methyl)benzoic acid

  • Molecular FormulaC26H21N3O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272974

  • Double-bond stereo - Double-bond stereo

More details:

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

3-({4-[(E)-{[(8-Chinolinyloxy)acetyl]hydrazono}methyl]phenoxy}methyl)benzoesäure [German] [ACD/IUPAC Name]
3-({4-[(E)-{[(8-Quinolinyloxy)acetyl]hydrazono}methyl]phenoxy}methyl)benzoic acid [ACD/IUPAC Name]
3-({4-[(E)-{[(Quinolin-8-yloxy)acetyl]hydrazono}methyl]phenoxy}methyl)benzoic acid
Acide 3-({4-[(E)-{[2-(8-quinoléinyloxy)acétyl]hydrazono}méthyl]phénoxy}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[4-[(E)-[2-[2-(8-quinolinyloxy)acetyl]hydrazinylidene]methyl]phenoxy]methyl]- [ACD/Index Name]
(E)-3-((4-((2-(2-(quinolin-8-yloxy)acetyl)hydrazono)methyl)phenoxy)methyl)benzoic acid
3-({4-[(1E)-{[2-(QUINOLIN-8-YLOXY)ACETAMIDO]IMINO}METHYL]PHENOXY}METHYL)BENZOIC ACID
3-({4-[(E)-{2-[(quinolin-8-yloxy)acetyl]hydrazinylidene}methyl]phenoxy}methyl)benzoic acid
3-(4-{[2-(Quinolin-8-yloxy)-acetyl]-hydrazonomethyl}-phenoxymethyl)-benzoic acid
3-[(4-{2-[(8-quinolinyloxy)acetyl]carbohydrazonoyl}phenoxy)methyl]benzoic acid
More...

    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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-016  (Modified Grain method)
    Subcooled liquid VP: 1.99E-013 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):  0.2269
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.909E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -19.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1643  (months      )
   Biowin4 (Primary Survey Model) :   3.3526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1734
 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):  2.65E-011 Pa (1.99E-013 mm Hg)
  Log Koa (Koawin est  ): 23.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  1.78E+011 
   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 = 173.0612 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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    :  3.898E+005
      Log Koc:  5.591 

 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: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+018  hours   (5.728E+016 days)
    Half-Life from Model Lake :   1.5E+019  hours   (6.248E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       4.22e-008       1.48         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement