ChemSpider 2D Image | N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3,5-dimethoxybenzamide | C26H26N2O5

N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3,5-dimethoxybenzamide

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID1063359

More details:

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

Benzamide, 3,5-dimethoxy-N-[2-methoxy-5-[5-(1-methylethyl)-2-benzoxazolyl]phenyl]- [ACD/Index Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-méthoxyphényl]-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
3,5-dimethoxy-N-{2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}benzamide
N-[5-(5-Isopropyl-benzooxazol-2-yl)-2-methoxy-phenyl]-3,5-dimethoxy-benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.8±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: 127.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4028.27
ACD/KOC (pH 5.5): 13244.27
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4031.74
ACD/KOC (pH 7.4): 13255.66
Polar Surface Area: 83 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 365.8±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  0.04446
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1955
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9090  (months      )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5358
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 21.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  2.6E+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 = 140.3263 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 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    :  6.601E+005
      Log Koc:  5.820 

 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 = 3.400 (BCF = 2512)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+014  hours   (1.069E+013 days)
    Half-Life from Model Lake :   2.8E+015  hours   (1.167E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       2.62e-006       1.83         1000       
   Water     4.81            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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