ChemSpider 2D Image | N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]nicotinamide | C23H21N3O3

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

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID1094223

More details:

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

3-Pyridinecarboxamide, N-[2-methoxy-5-[5-(1-methylethyl)-2-benzoxazolyl]phenyl]- [ACD/Index Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]nicotinamide [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-méthoxyphényl]nicotinamide [French] [ACD/IUPAC Name]
695161-08-1 [RN]
ANCFVCZODLOHLM-UHFFFAOYSA-N
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
N-[5-(5-isopropyl-1,3-benzoxazol-2-yl)-2-methoxy-phenyl]nicotinamide
N-[5-(5-Isopropyl-benzooxazol-2-yl)-2-methoxy-phenyl]-nicotinamide
N-{2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}pyridine-3-carboxamide

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

MLS000063577 [DBID]
SMR000075167 [DBID]
ZINC01130030 [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: 479.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.6±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 672.99
    ACD/KOC (pH 5.5): 3676.18
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 675.53
    ACD/KOC (pH 7.4): 3690.06
    Polar Surface Area: 77 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 311.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  1.477
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -16.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8053
   Biowin2 (Non-Linear Model)     :   0.7999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9416  (months      )
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1871
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 20.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  3.11E+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 =  39.0412 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.288 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    :  2.963E+005
      Log Koc:  5.472 

 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 = 2.360 (BCF = 229.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.402E+014  hours   (2.668E+013 days)
    Half-Life from Model Lake : 6.984E+015  hours   (2.91E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       9.49e-008       6.58         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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