ChemSpider 2D Image | 2-Methoxy-5-[(E)-{[2-(1H-pyrrol-1-yl)benzoyl]hydrazono}methyl]phenyl 4-methoxybenzoate | C27H23N3O5

2-Methoxy-5-[(E)-{[2-(1H-pyrrol-1-yl)benzoyl]hydrazono}methyl]phenyl 4-methoxybenzoate

  • Molecular FormulaC27H23N3O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266101

  • Double-bond stereo - Double-bond stereo

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

2-Methoxy-5-[(E)-{[2-(1H-pyrrol-1-yl)benzoyl]hydrazono}methyl]phenyl 4-methoxybenzoate [ACD/IUPAC Name]
2-Methoxy-5-[(E)-{[2-(1H-pyrrol-1-yl)benzoyl]hydrazono}methyl]phenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-méthoxy-5-[(E)-{[2-(1H-pyrrol-1-yl)benzoyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(1H-pyrrol-1-yl)-, 2-[(1E)-[4-methoxy-3-[(4-methoxybenzoyl)oxy]phenyl]methylene]hydrazide [ACD/Index Name]
(E)-5-((2-(2-(1H-pyrrol-1-yl)benzoyl)hydrazono)methyl)-2-methoxyphenyl 4-methoxybenzoate
[2-methoxy-5-[(E)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
2-METHOXY-5-[(1E)-({[2-(1H-PYRROL-1-YL)PHENYL]FORMAMIDO}IMINO)METHYL]PHENYL 4-METHOXYBENZOATE
2-METHOXY-5-[(1E)-({[2-(PYRROL-1-YL)PHENYL]FORMAMIDO}IMINO)METHYL]PHENYL 4-METHOXYBENZOATE
2-methoxy-5-[(E)-(2-{[2-(1H-pyrrol-1-yl)phenyl]carbonyl}hydrazinylidene)methyl]phenyl 4-methoxybenzoate
2-methoxy-5-{2-[2-(1H-pyrrol-1-yl)benzoyl]carbohydrazonoyl}phenyl 4-methoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/40686763 [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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.514
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -18.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9620
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1856  (months      )
   Biowin4 (Primary Survey Model) :   3.5536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1639
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1935
 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):  2.93E-010 Pa (2.2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  2E+009 
   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 = 160.7972 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.168E+005
      Log Koc:  5.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.501E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.913  days   
  Kb Half-Life at pH 7:     229.130  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.310 (BCF = 204.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.199E+016  hours   (2.166E+015 days)
    Half-Life from Model Lake : 5.672E+017  hours   (2.363E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       9.63e-008       1.6          1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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