ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-(4-{(1E)-N-[(2-naphthyloxy)acetyl]ethanehydrazonoyl}phenyl)acetamide | C29H27N3O4

2-(4-Methoxyphenyl)-N-(4-{(1E)-N-[(2-naphthyloxy)acetyl]ethanehydrazonoyl}phenyl)acetamide

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID7898105

  • Double-bond stereo - Double-bond stereo

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

2-(4-Methoxyphenyl)-N-(4-{(1E)-N-[(2-naphthyloxy)acetyl]ethanehydrazonoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-(4-{(1E)-N-[(2-naphthyloxy)acetyl]ethanehydrazonoyl}phenyl)acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-(4-{(1E)-N-[2-(2-naphtyloxy)acétyl]ethanehydrazonoyl}phényl)acétamide [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-naphthalenyloxy)-, 2-[(1E)-1-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
2-(4-Methoxy-phenyl)-N-[4-(1-{[2-(naphthalen-2-yloxy)-acetyl]-hydrazono}-ethyl)-phenyl]-acetamide
2-(4-methoxyphenyl)-N-[4-[(E)-C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]phenyl]acetamide
2-(4-METHOXYPHENYL)-N-{4-[(1E)-1-{[2-(NAPHTHALEN-2-YLOXY)ACETAMIDO]IMINO}ETHYL]PHENYL}ACETAMIDE
2-(4-methoxyphenyl)-N-{4-[(1E)-1-{2-[(naphthalen-2-yloxy)acetyl]hydrazinylidene}ethyl]phenyl}acetamide
444909-37-9 [RN]
MFCD02605938
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15603013 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 139.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2663.12
    ACD/KOC (pH 5.5): 9851.18
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2663.13
    ACD/KOC (pH 7.4): 9851.20
    Polar Surface Area: 89 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 404.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.67E-014 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):  0.009684
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -14.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8897  (months      )
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0856
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0622
 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):  2.23E-012 Pa (1.67E-014 mm Hg)
  Log Koa (Koawin est  ): 20.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+006 
       Octanol/air (Koa) model:  5E+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 = 252.5648 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  1.739E+006
      Log Koc:  6.240 

 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 = 3.796 (BCF = 6257)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+013  hours   (6.442E+011 days)
    Half-Life from Model Lake : 1.687E+014  hours   (7.028E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00926         1.02         1000       
   Water     3.37            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

    Click to predict properties on the Chemicalize site


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