ChemSpider 2D Image | 3-Methoxy-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-naphthamide | C27H22N2O3

3-Methoxy-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-naphthamide

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID1368308

More details:

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

2-Naphthalenecarboxamide, 3-methoxy-N-[2-methyl-4-(5-methyl-2-benzoxazolyl)phenyl]- [ACD/Index Name]
3-Méthoxy-N-[2-méthyl-4-(5-méthyl-1,3-benzoxazol-2-yl)phényl]-2-naphtamide [French] [ACD/IUPAC Name]
3-Methoxy-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-naphthamid [German] [ACD/IUPAC Name]
3-Methoxy-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-naphthamide [ACD/IUPAC Name]
331971-50-7 [RN]
3-methoxy-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
XLTHASYYJQYGSI-UHFFFAOYSA-N

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

AG-690/11837002 [DBID]
BAS 00718530 [DBID]
ZINC02059413 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.5±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 127.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.73
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17505.12
    ACD/KOC (pH 5.5): 37908.31
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17520.17
    ACD/KOC (pH 7.4): 37940.91
    Polar Surface Area: 64 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 334.4±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 3.44E-012 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):  0.001353
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -14.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0035  (months      )
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0410
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5221
 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):  4.59E-010 Pa (3.44E-012 mm Hg)
  Log Koa (Koawin est  ): 20.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+003 
       Octanol/air (Koa) model:  6.82E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2663 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+006
      Log Koc:  6.251 

 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 = 3.903 (BCF = 7992)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+013  hours   (5.962E+011 days)
    Half-Life from Model Lake : 1.561E+014  hours   (6.504E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.000116        3.6          1000       
   Water     2.45            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 5.19e+003 hr

    Click to predict properties on the Chemicalize site


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