ChemSpider 2D Image | N-(4-Ethoxybenzyl)-2-(2-methylphenyl)-1,3-benzoxazol-5-amine | C23H22N2O2

N-(4-Ethoxybenzyl)-2-(2-methylphenyl)-1,3-benzoxazol-5-amine

  • Molecular FormulaC23H22N2O2
  • Average mass358.433 Da
  • Monoisotopic mass358.168121 Da
  • ChemSpider ID1405789

More details:

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

5-Benzoxazolamine, N-[(4-ethoxyphenyl)methyl]-2-(2-methylphenyl)- [ACD/Index Name]
N-(4-Ethoxybenzyl)-2-(2-methylphenyl)-1,3-benzoxazol-5-amin [German] [ACD/IUPAC Name]
N-(4-Ethoxybenzyl)-2-(2-methylphenyl)-1,3-benzoxazol-5-amine [ACD/IUPAC Name]
N-(4-Éthoxybenzyl)-2-(2-méthylphényl)-1,3-benzoxazol-5-amine [French] [ACD/IUPAC Name]
(4-Ethoxy-benzyl)-(2-o-tolyl-benzooxazol-5-yl)-amine
[(4-ethoxyphenyl)methyl][2-(2-methylphenyl)benzoxazol-5-yl]amine
439137-71-0 [RN]
AC1LX551
AGN-PC-0K96KB
MolPort-000-864-483
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/15281079 [DBID]
ZINC02138730 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±27.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 2652.29
    ACD/KOC (pH 5.5): 7497.06
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6727.09
    ACD/KOC (pH 7.4): 19014.99
    Polar Surface Area: 47 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 301.8±3.0 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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.02E-008 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):  0.08404
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027482 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -10.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.2382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1391  (months      )
   Biowin4 (Primary Survey Model) :   3.2308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1907
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7461
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  9.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3732 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.724E+006
      Log Koc:  6.888 

 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 = 3.643 (BCF = 4393)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.876E+009  hours   (1.615E+008 days)
    Half-Life from Model Lake : 4.228E+010  hours   (1.762E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       5.36e-005       2.44         1000       
   Water     3.5             1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

    Click to predict properties on the Chemicalize site


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