ChemSpider 2D Image | 4-[(E)-(4-Nonylbenzylidene)amino]phenyl propionate | C25H33NO2

4-[(E)-(4-Nonylbenzylidene)amino]phenyl propionate

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID2034485

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(4-Nonylbenzyliden)amino]phenylpropionat [German] [ACD/IUPAC Name]
4-[(E)-(4-Nonylbenzylidene)amino]phenyl propionate [ACD/IUPAC Name]
Phenol, 4-[[(1E)-(4-nonylphenyl)methylene]amino]-, propanoate (ester) [ACD/Index Name]
Propionate de 4-[(E)-(4-nonylbenzylidène)amino]phényle [French] [ACD/IUPAC Name]
(E)-4-((4-nonylbenzylidene)amino)phenyl propionate
[4-[(4-NONYLPHENYL)METHYLIDENEAMINO]PHENYL] PROPANOATE
4-(((1E)-(4-nonylphenyl)methylidene)amino)phenyl propionate
4-(((1E)-(4-nonylphenyl)methylidene)amino)phenyl propionate (en)
864868-74-6 [RN]
MFCD01846523

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 504.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 167.3±22.6 °C
    Index of Refraction: 1.524
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.38
    ACD/LogD (pH 5.5): 8.31
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 783081.44
    ACD/LogD (pH 7.4): 8.31
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 786681.06
    Polar Surface Area: 39 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 35.6±7.0 dyne/cm
    Molar Volume: 384.6±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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.15E-007 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):  0.0009561
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067322 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 :   1.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -3.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9041
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3232
   Biowin6 (MITI Non-Linear Model):   0.1960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1132
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 10.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3764 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.006E+006
      Log Koc:  6.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.011E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.338  days   
  Kb Half-Life at pH 7:       2.172  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.261 (BCF = 182.6)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      70.29  hours   (2.929 days)
    Half-Life from Model Lake :      930.2  hours   (38.76 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.107           12           1000       
   Water     1.84            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  66              8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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