ChemSpider 2D Image | 2-Methoxy-5-{(E)-[(3-nitrobenzoyl)hydrazono]methyl}phenyl 4-methylbenzoate | C23H19N3O6

2-Methoxy-5-{(E)-[(3-nitrobenzoyl)hydrazono]methyl}phenyl 4-methylbenzoate

  • Molecular FormulaC23H19N3O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266270
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Methoxy-5-{(E)-[(3-nitrobenzoyl)hydrazono]methyl}phenyl 4-methylbenzoate [ACD/IUPAC Name]
2-Methoxy-5-{(E)-[(3-nitrobenzoyl)hydrazono]methyl}phenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 2-méthoxy-5-{(E)-[(3-nitrobenzoyl)hydrazono]méthyl}phényle [French] [ACD/IUPAC Name]
Benzoic acid, 3-nitro-, 2-[(1E)-[4-methoxy-3-[(4-methylbenzoyl)oxy]phenyl]methylene]hydrazide [ACD/Index Name]
(E)-2-methoxy-5-((2-(3-nitrobenzoyl)hydrazono)methyl)phenyl 4-methylbenzoate
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
2-METHOXY-5-[(1E)-{[(3-NITROPHENYL)FORMAMIDO]IMINO}METHYL]PHENYL 4-METHYLBENZOATE
2-methoxy-5-[(E)-{2-[(3-nitrophenyl)carbonyl]hydrazinylidene}methyl]phenyl 4-methylbenzoate
494759-18-1 [RN]
4-Methyl-benzoic acid 2-methoxy-5-[(3-nitro-benzoyl)-hydrazonomethyl]-phenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/40687232 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-014  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.1711
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -13.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.7774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0790  (months      )
   Biowin4 (Primary Survey Model) :   3.3516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1034
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4961
 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):  2.99E-009 Pa (2.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  3.91E+005 
   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 =  32.2753 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.977 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    :  1.025E+005
      Log Koc:  5.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.695E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.324  days   
  Kb Half-Life at pH 7:       1.296  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.595 (BCF = 393.4)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.16E+012  hours   (1.733E+011 days)
    Half-Life from Model Lake : 4.538E+013  hours   (1.891E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       9.86e-005       7.95         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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