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Search term: ONMLUYYOXKOWEP-MFKUBSTISA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (E)-N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-1-(3-nitrophenyl)methanimine | C24H15N3O3

(E)-N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-1-(3-nitrophenyl)methanimine

  • Molecular FormulaC24H15N3O3
  • Average mass393.394 Da
  • Monoisotopic mass393.111328 Da
  • ChemSpider ID3229138
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-1-(3-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-1-(3-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-N-[2-(2-Naphtyl)-1,3-benzoxazol-5-yl]-1-(3-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
5-Benzoxazolamine, 2-(2-naphthalenyl)-N-[(1E)-(3-nitrophenyl)methylene]- [ACD/Index Name]

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

EU-0034761 [DBID]
ZINC01881358 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 313.5±24.6 °C
Index of Refraction: 1.689
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 11183.54
ACD/KOC (pH 5.5): 22373.67
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22845.34
ACD/KOC (pH 7.4): 45704.14
Polar Surface Area: 84 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 297.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.001487
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -10.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2552
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1602  (months      )
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5405
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6809
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 16.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  7.74E+003 
   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 =  48.2005 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.663 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    :  6.066E+007
      Log Koc:  7.783 

 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 = 3.677 (BCF = 4755)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+009  hours   (1.304E+008 days)
    Half-Life from Model Lake : 3.415E+010  hours   (1.423E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00599         5.33         1000       
   Water     3.44            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 4.48e+003 hr




                    

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