ChemSpider 2D Image | [4-(Benzyloxy)-3-ethoxyphenyl]-N-(4-methylbenzyl)methanaminium | C24H28NO2

[4-(Benzyloxy)-3-ethoxyphenyl]-N-(4-methylbenzyl)methanaminium

  • Molecular FormulaC24H28NO2
  • Average mass362.484 Da
  • Monoisotopic mass362.211456 Da
  • ChemSpider ID6931120

  • Charge - Charge

More details:

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

[4-(Benzyloxy)-3-ethoxyphenyl]-N-(4-methylbenzyl)methanaminium [ACD/IUPAC Name]
[4-(Benzyloxy)-3-ethoxyphenyl]-N-(4-methylbenzyl)methanaminium [German] [ACD/IUPAC Name]
[4-(Benzyloxy)-3-éthoxyphényl]-N-(4-méthylbenzyl)méthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, 3-ethoxy-N-[(4-methylphenyl)methyl]-4-(phenylmethoxy)- [ACD/Index Name]

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

ZINC07537863 [DBID]

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

Density:
Boiling Point: 497.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 216.1±16.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 7.28
ACD/KOC (pH 5.5): 23.67
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 295.47
ACD/KOC (pH 7.4): 960.88
Polar Surface Area: 35 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.8296
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018978 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1759
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0833
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0049
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6469 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+006
      Log Koc:  6.130 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.638 (BCF = 4348)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+007  hours   (1.033E+006 days)
    Half-Life from Model Lake : 2.705E+008  hours   (1.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00166         1.72         1000       
   Water     4.84            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  39.4            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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