ChemSpider 2D Image | N-[3-(1,3-Benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide | C26H26N2O5

N-[3-(1,3-Benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID862784

More details:

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

Benzamide, N-[3-(2-benzoxazolyl)phenyl]-3,4,5-triethoxy- [ACD/Index Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phényl]-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
352435-53-1 [RN]
AC1LKT5I
AGN-PC-0JZ54N
CHEMBL1886678
DYXAXUGEZCHOIM-UHFFFAOYSA-N
HMS1799K05
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12474010 [DBID]
BAS 00903027 [DBID]
NCGC00099569-01 [DBID]
ZINC00651655 [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: 543.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.7±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 127.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.37
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 825.58
    ACD/KOC (pH 5.5): 4260.04
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 825.60
    ACD/KOC (pH 7.4): 4260.14
    Polar Surface Area: 83 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 365.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  0.05983
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -15.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1409
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9839  (months      )
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3278
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3128
 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):  9.51E-010 Pa (7.13E-012 mm Hg)
  Log Koa (Koawin est  ): 20.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+003 
       Octanol/air (Koa) model:  1.53E+008 
   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 = 142.1948 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 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    :  8.56E+005
      Log Koc:  5.932 

 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 = 3.284 (BCF = 1922)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+014  hours   (8.903E+012 days)
    Half-Life from Model Lake : 2.331E+015  hours   (9.712E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       5.2e-006        1.81         1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr

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