ChemSpider 2D Image | (4E)-2-[(3,4-Dimethyl-1,2-oxazol-5-yl)amino]-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalenone | C20H18N4O3

(4E)-2-[(3,4-Dimethyl-1,2-oxazol-5-yl)amino]-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalenone

  • Molecular FormulaC20H18N4O3
  • Average mass362.382 Da
  • Monoisotopic mass362.137878 Da
  • ChemSpider ID7845839
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-2-[(3,4-Diméthyl-1,2-oxazol-5-yl)amino]-4-[(3,4-diméthyl-1,2-oxazol-5-yl)imino]-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4E)-2-[(3,4-Dimethyl-1,2-oxazol-5-yl)amino]-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalenone [ACD/IUPAC Name]
(4E)-2-[(3,4-Dimethyl-1,2-oxazol-5-yl)amino]-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
1(4H)-Naphthalenone, 2-[(3,4-dimethyl-5-isoxazolyl)amino]-4-[(3,4-dimethyl-5-isoxazolyl)imino]-, (4E)- [ACD/Index Name]
1(4H)-Naphthalenone, 2-((3,4-dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)-
2-((3,4-Dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)-1(4H)-naphthalenone
2-(3,4-Dimethyl-5-isoxazolylamine)-N-(3,4-dimethyl-5-isoxazolyl)-1,4-naphthoquinone-4-imine
2-Didin
81620-99-7 [RN]
86298-26-2 [RN]

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

AIDS139751 [DBID]
AIDS-139751 [DBID]
NSC649748 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.3±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.58
ACD/KOC (pH 5.5): 1125.50
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.58
ACD/KOC (pH 7.4): 1125.50
Polar Surface Area: 94 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 266.0±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 3.82E-008 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):  1.174
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2023 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 :   1.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5668
   Biowin2 (Non-Linear Model)     :   0.1008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9415  (months      )
   Biowin4 (Primary Survey Model) :   2.9202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2010
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7760
 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):  5.09E-006 Pa (3.82E-008 mm Hg)
  Log Koa (Koawin est  ): 16.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.589 
       Octanol/air (Koa) model:  5.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9090 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.137 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): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.299E+005
      Log Koc:  5.361 

 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 = 1.749 (BCF = 56.04)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.835E+010  hours   (2.431E+009 days)
    Half-Life from Model Lake : 6.366E+011  hours   (2.652E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.87e-006       6.04         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement