ChemSpider 2D Image | N-{(E)-[3-(2,4-Dinitrophenoxy)phenyl]methylene}-4-(5-methyl-1,3-benzoxazol-2-yl)aniline | C27H18N4O6

N-{(E)-[3-(2,4-Dinitrophenoxy)phenyl]methylene}-4-(5-methyl-1,3-benzoxazol-2-yl)aniline

  • Molecular FormulaC27H18N4O6
  • Average mass494.455 Da
  • Monoisotopic mass494.122620 Da
  • ChemSpider ID3395913

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[3-(2,4-Dinitrophenoxy)phenyl]-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-[3-(2,4-Dinitrophenoxy)phenyl]-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-[3-(2,4-Dinitrophénoxy)phényl]-N-[4-(5-méthyl-1,3-benzoxazol-2-yl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-[3-(2,4-dinitrophenoxy)phenyl]methylene]-4-(5-methyl-2-benzoxazolyl)- [ACD/Index Name]
N-{(E)-[3-(2,4-Dinitrophenoxy)phenyl]methylene}-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
1-(3-{(1E)-2-[4-(5-methylbenzoxazol-2-yl)phenyl]-2-azavinyl}phenoxy)-2,4-dinitrobenzene
N-{(E)-[3-(2,4-dinitrophenoxy)phenyl]methylidene}-4-(5-methyl-1,3-benzoxazol-2-yl)aniline

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

A0093/0003976 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 340.3±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15453.08
ACD/KOC (pH 5.5): 34622.97
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15542.31
ACD/KOC (pH 7.4): 34822.89
Polar Surface Area: 139 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 356.3±7.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-016  (Modified Grain method)
    Subcooled liquid VP: 8.98E-013 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):  0.001992
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035907 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.044E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -13.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0886
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6343  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7921
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0887
 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):  1.2E-010 Pa (8.98E-013 mm Hg)
  Log Koa (Koawin est  ): 19.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+004 
       Octanol/air (Koa) model:  2.04E+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 =  30.5039 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 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    :  1.617E+008
      Log Koc:  8.209 

 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 = 3.990 (BCF = 9762)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.596E+012  hours   (1.499E+011 days)
    Half-Life from Model Lake : 3.923E+013  hours   (1.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000776        8.41         1000       
   Water     1.11            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  39.7            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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