ChemSpider 2D Image | Butyl 4-{(E)-[8-hydroxy-4-oxo-3-(1-pyrrolidinyl)-1(4H)-naphthalenylidene]amino}benzoate | C25H26N2O4

Butyl 4-{(E)-[8-hydroxy-4-oxo-3-(1-pyrrolidinyl)-1(4H)-naphthalenylidene]amino}benzoate

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID21351448
  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[8-Hydroxy-4-oxo-3-(1-pyrrolidinyl)-1(4H)-naphtalénylidène]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1E)-8-hydroxy-4-oxo-3-(1-pyrrolidinyl)-1(4H)-naphthalenylidene]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{(E)-[8-hydroxy-4-oxo-3-(1-pyrrolidinyl)-1(4H)-naphthalenylidene]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{(E)-[8-hydroxy-4-oxo-3-(1-pyrrolidinyl)-1(4H)-naphthalinyliden]amino}benzoat [German] [ACD/IUPAC Name]
butyl 4-{[(1E)-8-hydroxy-4-oxo-3-(pyrrolidin-1-yl)naphthalen-1(4H)-ylidene]amino}benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2405.94
ACD/KOC (pH 5.5): 9084.71
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 747.87
ACD/KOC (pH 7.4): 2823.93
Polar Surface Area: 79 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 333.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-013  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  1.114
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7483
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9190
 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):  1.18E-008 Pa (8.84E-011 mm Hg)
  Log Koa (Koawin est  ): 19.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  2.72E+006 
   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 = 121.7763 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5.156E+005
      Log Koc:  5.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.790E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.931  years  
  Kb Half-Life at pH 7:     379.308  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.439 (BCF = 274.7)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.659E+011  hours   (4.025E+010 days)
    Half-Life from Model Lake : 1.054E+013  hours   (4.391E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       8.82e-005       2.08         1000       
   Water     4.22            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 3.07e+003 hr


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