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Search term: LFATVESGTYMWRE-ROSRGIBJSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-(6-Methyl-1,3-benzoxazol-2-yl)-4-{(E)-[(2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]amino}phenol | C23H17N3O4

2-(6-Methyl-1,3-benzoxazol-2-yl)-4-{(E)-[(2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]amino}phenol

  • Molecular FormulaC23H17N3O4
  • Average mass399.399 Da
  • Monoisotopic mass399.121918 Da
  • ChemSpider ID12519166
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(6-Methyl-1,3-benzoxazol-2-yl)-4-{(E)-[(2E)-3-(4-nitrophenyl)-2-propen-1-yliden]amino}phenol [German] [ACD/IUPAC Name]
2-(6-Methyl-1,3-benzoxazol-2-yl)-4-{(E)-[(2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]amino}phenol [ACD/IUPAC Name]
2-(6-Méthyl-1,3-benzoxazol-2-yl)-4-{(E)-[(2E)-3-(4-nitrophényl)-2-propén-1-ylidène]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 2-(6-methyl-2-benzoxazolyl)-4-[[(1E,2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]amino]- [ACD/Index Name]
2-(6-methyl-1,3-benzoxazol-2-yl)-4-{[(1E,2E)-3-(4-nitrophenyl)prop-2-en-1-ylidene]amino}phenol
2-(6-methyl-1,3-benzoxazol-2-yl)-4-{[3-(4-nitrophenyl)-2-propen-1-ylidene]amino}phenol [ACD/IUPAC Name]
2-(6-methylbenzo[d]oxazol-2-yl)-4-((E)-((E)-3-(4-nitrophenyl)allylidene)amino)phenol
2-(6-Methyl-benzooxazol-2-yl)-4-[3-(4-nitro-phenyl)-allylideneamino]-phenol
362592-66-3 [RN]
4-[(1E,3E)-4-(4-nitrophenyl)-1-azabuta-1,3-dienyl]-2-(6-methylbenzoxazol-2-yl)phenol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 316.4±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5786.78
ACD/KOC (pH 5.5): 17164.25
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5518.42
ACD/KOC (pH 7.4): 16368.26
Polar Surface Area: 104 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 306.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.1309
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -13.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4228
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1285  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5141
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9362
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 19.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  4.13E+006 
   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 = 102.8994 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.4994 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.247 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.976E+007
      Log Koc:  7.697 

 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 = 3.414 (BCF = 2594)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.68E+012  hours   (1.533E+011 days)
    Half-Life from Model Lake : 4.014E+013  hours   (1.673E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       8.92e-005       1.54         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr




                    

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