ChemSpider 2D Image | 2-((4-Methyl-5-isoxazolyl)amino)-4-((4-methyl-5-isoxazolyl)imino)-1(4H)-naphthalenone | C18H14N4O3

2-((4-Methyl-5-isoxazolyl)amino)-4-((4-methyl-5-isoxazolyl)imino)-1(4H)-naphthalenone

  • Molecular FormulaC18H14N4O3
  • Average mass334.329 Da
  • Monoisotopic mass334.106598 Da
  • ChemSpider ID7845840

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-[(4-Méthyl-1,2-oxazol-5-yl)amino]-4-[(4-méthyl-1,2-oxazol-5-yl)imino]-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4E)-2-[(4-Methyl-1,2-oxazol-5-yl)amino]-4-[(4-methyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalenone [ACD/IUPAC Name]
(4E)-2-[(4-Methyl-1,2-oxazol-5-yl)amino]-4-[(4-methyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
1(4H)-Naphthalenone, 2-((4-methyl-5-isoxazolyl)amino)-4-((4-methyl-5-isoxazolyl)imino)-
1(4H)-Naphthalenone, 2-[(4-methyl-5-isoxazolyl)amino]-4-[(4-methyl-5-isoxazolyl)imino]-, (4E)- [ACD/Index Name]
2-((4-Methyl-5-isoxazolyl)amino)-4-((4-methyl-5-isoxazolyl)imino)-1(4H)-naphthalenone
2-(4-Methyl-5-isoxazolylamine)-N-(4-methyl-5-isoxazolyl)-1,4-naphthoquinone-4-imine
81621-00-3 [RN]
Mimini

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

AIDS139752 [DBID]
AIDS-139752 [DBID]
NSC649749 [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: 532.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.1±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.07
ACD/KOC (pH 5.5): 660.54
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.07
ACD/KOC (pH 7.4): 660.54
Polar Surface Area: 94 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 235.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  14.92
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.941 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4708
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1532  (months      )
   Biowin4 (Primary Survey Model) :   3.0977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1840
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2233
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4182 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.409E+004
      Log Koc:  4.925 

 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 = 0.906 (BCF = 8.048)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+010  hours   (2.841E+009 days)
    Half-Life from Model Lake : 7.439E+011  hours   (3.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       7e-007          2.88         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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