ChemSpider 2D Image | Ethyl p-(p-pentyloxybenzylidene)aminobenzoate | C21H25NO3

Ethyl p-(p-pentyloxybenzylidene)aminobenzoate

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID125385
  • Double-bond stereo - Double-bond stereo


More details:






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

37168-42-6 [RN]
4-{(E)-[4-(Pentyloxy)benzylidène]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1E)-[4-(pentyloxy)phenyl]methylene]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(((E)-[4-(pentyloxy)phenyl]methylidene)amino)benzoate
Ethyl 4-({(E)-[4-(pentyloxy)phenyl]methylene}amino)benzoate
Ethyl 4-{(E)-[4-(pentyloxy)benzylidene]amino}benzoate [ACD/IUPAC Name]
Ethyl p-(p-pentyloxybenzylidene)aminobenzoate
Ethyl p-(p-Pentyloxybenzylideneamino)benzoate
Ethyl-4-{(E)-[4-(pentyloxy)benzyliden]amino}benzoat [German] [ACD/IUPAC Name]
Benzoic acid,4-[[[4-(pentyloxy)phenyl]methylene]amino]-, ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 480.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 182.5±19.0 °C
Index of Refraction: 1.527
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15772.65
ACD/KOC (pH 5.5): 35162.45
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15819.20
ACD/KOC (pH 7.4): 35266.23
Polar Surface Area: 48 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 326.8±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  0.1248
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0005
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8295  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9332  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5452
   Biowin6 (MITI Non-Linear Model):   0.4763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1087
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7203 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+005
      Log Koc:  5.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.591 (BCF = 3901)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6961  hours   (290 days)
    Half-Life from Model Lake : 7.609E+004  hours   (3171 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.274           5.87         1000       
   Water     11.1            360          1000       
   Soil      48.5            720          1000       
   Sediment  40.1            3.24e+003    0          
     Persistence Time: 809 hr




                    

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