ChemSpider 2D Image | 3-[(E)-{[(2-Naphthylamino)acetyl]hydrazono}methyl]phenyl 4-nitrobenzoate | C26H20N4O5

3-[(E)-{[(2-Naphthylamino)acetyl]hydrazono}methyl]phenyl 4-nitrobenzoate

  • Molecular FormulaC26H20N4O5
  • Average mass468.461 Da
  • Monoisotopic mass468.143372 Da
  • ChemSpider ID7871877

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-{[(2-Naphthylamino)acetyl]hydrazono}methyl]phenyl 4-nitrobenzoate [ACD/IUPAC Name]
3-[(E)-{[(2-Naphthylamino)acetyl]hydrazono}methyl]phenyl 4-nitrobenzoate (non-preferred name)
3-[(E)-{[(2-Naphthylamino)acetyl]hydrazono}methyl]phenyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
4-Nitrobenzoate de 3-[(E)-{[2-(2-naphtylamino)acétyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
3-[(1E)-({2-[(NAPHTHALEN-2-YL)AMINO]ACETAMIDO}IMINO)METHYL]PHENYL 4-NITROBENZOATE
3-[(1E)-{[2-(NAPHTHALEN-2-YLAMINO)ACETAMIDO]IMINO}METHYL]PHENYL 4-NITROBENZOATE
3-[(E)-{2-[(naphthalen-2-ylamino)acetyl]hydrazinylidene}methyl]phenyl 4-nitrobenzoate (non-preferred name)
3-{(1E)-2-[2-(2-naphthylamino)acetylamino]-2-azavinyl}phenyl 4-nitrobenzoate

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

A0734/0034272 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 130.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3050.27
ACD/KOC (pH 5.5): 10850.02
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3056.44
ACD/KOC (pH 7.4): 10871.92
Polar Surface Area: 126 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 357.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.1412
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -15.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1599
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9996  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5202
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8563
 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):  4.47E-011 Pa (3.35E-013 mm Hg)
  Log Koa (Koawin est  ): 20.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+004 
       Octanol/air (Koa) model:  3.16E+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 = 218.8809 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  5.927E+006
      Log Koc:  6.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.283  hours  
  Kb Half-Life at pH 7:       5.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.470 (BCF = 295.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.049E+014  hours   (2.104E+013 days)
    Half-Life from Model Lake : 5.508E+015  hours   (2.295E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       6.99e-005       1.17         1000       
   Water     8.34            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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