ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide | C23H19N3O6

N-[2-(3,4-Dimethoxyphenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide

  • Molecular FormulaC23H19N3O6
  • Average mass433.414 Da
  • Monoisotopic mass433.127380 Da
  • ChemSpider ID1703001

More details:






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

Benzamide, N-[2-(3,4-dimethoxyphenyl)-5-benzoxazolyl]-4-methyl-3-nitro- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)-1,3-benzoxazol-5-yl]-4-méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
428484-03-1 [RN]
6382-63-4 [RN]
BENZOIC ACID,3-[(1,3-DIOXO-3-PHENYLPROPYL)AMINO]-4-METHOXY-, HEXADECYL ESTER
N-[2-(3,4-Dimethoxy-phenyl)-benzooxazol-5-yl]-4-methyl-3-nitro-benzamide
N-[2-(3,4-dimethoxyphenyl)benzoxazol-5-yl](4-methyl-3-nitrophenyl)carboxamide
ST51012168

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

ZINC02978393 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 357.87
ACD/KOC (pH 5.5): 2341.57
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 358.01
ACD/KOC (pH 7.4): 2342.49
Polar Surface Area: 119 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 319.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-015  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.2001
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -17.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7648
   Biowin2 (Non-Linear Model)     :   0.8919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8265  (months      )
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1316
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9796
 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):  5.56E-010 Pa (4.17E-012 mm Hg)
  Log Koa (Koawin est  ): 21.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E+003 
       Octanol/air (Koa) model:  5.22E+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 =  52.9895 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.422 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    :  4.873E+005
      Log Koc:  5.688 

 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 = 2.534 (BCF = 341.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.697E+015  hours   (2.791E+014 days)
    Half-Life from Model Lake : 7.306E+016  hours   (3.044E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       3.59e-007       4.85         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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