ChemSpider 2D Image | N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2,6-dimethoxybenzamide | C22H18N2O4

N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2,6-dimethoxybenzamide

  • Molecular FormulaC22H18N2O4
  • Average mass374.389 Da
  • Monoisotopic mass374.126648 Da
  • ChemSpider ID928008

More details:

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

Benzamide, N-[4-(2-benzoxazolyl)phenyl]-2,6-dimethoxy- [ACD/Index Name]
N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2,6-dimethoxybenzamide [ACD/IUPAC Name]
N-[4-(1,3-Benzoxazol-2-yl)phényl]-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
477504-01-1 [RN]
AC1LLPQ1
AGN-PC-0K0CRL
AKOS000478149
AP-970/41068863
MCULE-1864149476
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07127321 [DBID]
ZINC00806980 [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: 489.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±28.7 °C
    Index of Refraction: 1.655
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.61
    ACD/KOC (pH 5.5): 2331.25
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.62
    ACD/KOC (pH 7.4): 2331.32
    Polar Surface Area: 74 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 291.7±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  0.8468
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.015E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -14.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2066
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5846
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 19.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  3.21E+006 
   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 = 217.2944 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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    :  4.36E+004
      Log Koc:  4.639 

 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 = 2.650 (BCF = 447.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.704E+013  hours   (1.127E+012 days)
    Half-Life from Model Lake :  2.95E+014  hours   (1.229E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.17e-006       1.18         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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