ChemSpider 2D Image | 4-[(E)-{[4-(2-Methyl-2-propanyl)phenyl]imino}methyl]phenyl 4-hexylbenzoate | C30H35NO2

4-[(E)-{[4-(2-Methyl-2-propanyl)phenyl]imino}methyl]phenyl 4-hexylbenzoate

  • Molecular FormulaC30H35NO2
  • Average mass441.604 Da
  • Monoisotopic mass441.266785 Da
  • ChemSpider ID3409287

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[4-(2-Methyl-2-propanyl)phenyl]imino}methyl]phenyl 4-hexylbenzoate [ACD/IUPAC Name]
4-[(E)-{[4-(2-Methyl-2-propanyl)phenyl]imino}methyl]phenyl-4-hexylbenzoat [German] [ACD/IUPAC Name]
4-Hexylbenzoate de 4-[(E)-{[4-(2-méthyl-2-propanyl)phényl]imino}méthyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hexyl-, 4-[(E)-[[4-(1,1-dimethylethyl)phenyl]imino]methyl]phenyl ester [ACD/Index Name]
4-{(1E)-2-[4-(tert-butyl)phenyl]-2-azavinyl}phenyl 4-hexylbenzoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 573.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 181.5±24.6 °C
Index of Refraction: 1.541
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 9.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2042950.88
ACD/LogD (pH 7.4): 9.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2052697.75
Polar Surface Area: 39 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 439.9±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) =  9.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-011  (Modified Grain method)
    Subcooled liquid VP: 6.21E-009 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):  2.504e-005
       log Kow used: 9.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3388e-005 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 :   2.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.17  (KowWin est)
  Log Kaw used:  -3.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6907
   Biowin2 (Non-Linear Model)     :   0.8198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0422
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0922
 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):  8.28E-007 Pa (6.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  3.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6728 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.5E+007
      Log Koc:  7.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.222E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.627  days   
  Kb Half-Life at pH 7:       1.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.843 (BCF = 69.68)
       log Kow used: 9.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      449.6  hours   (18.73 days)
    Half-Life from Model Lake :       5080  hours   (211.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0996          11.8         1000       
   Water     1.79            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

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