ChemSpider 2D Image | 5-(4-Ethoxy-phenylamino)-anthra[1,9-cd]isoxazol-6-one | C22H16N2O3

5-(4-Ethoxy-phenylamino)-anthra[1,9-cd]isoxazol-6-one

  • Molecular FormulaC22H16N2O3
  • Average mass356.374 Da
  • Monoisotopic mass356.116089 Da
  • ChemSpider ID893229

More details:

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

5-(4-Ethoxy-phenylamino)-anthra[1,9-cd]isoxazol-6-one
5-[(4-Ethoxyphenyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
5-[(4-Ethoxyphenyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-[(4-Éthoxyphényl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
6H-Anthra[1,9-cd]isoxazol-6-one, 5-[(4-ethoxyphenyl)amino]- [ACD/Index Name]
5-((4-ethoxyphenyl)amino)-6H-anthra[1,9-cd]isoxazol-6-one
5-[(4-ethoxyphenyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one
75753-42-3 [RN]

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

A1926/0081016 [DBID]
BAS 01121510 [DBID]
BIM-0020366.P001 [DBID]
CBMicro_020349 [DBID]
ChemDiv1_028291 [DBID]
EU-0067500 [DBID]
MixCom6_000483 [DBID]
ZINC00710991 [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: 588.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±28.7 °C
    Index of Refraction: 1.716
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 776.32
    ACD/KOC (pH 5.5): 4076.56
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 776.32
    ACD/KOC (pH 7.4): 4076.56
    Polar Surface Area: 64 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 261.5±3.0 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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 4.87E-009 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):  0.002037
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016571 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.758E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4829
   Biowin2 (Non-Linear Model)     :   0.1031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1961  (months      )
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6635
 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):  6.49E-007 Pa (4.87E-009 mm Hg)
  Log Koa (Koawin est  ): 18.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62 
       Octanol/air (Koa) model:  1.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9995 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+005
      Log Koc:  5.005 

 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 = 3.270 (BCF = 1861)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+011  hours   (5.63E+009 days)
    Half-Life from Model Lake : 1.474E+012  hours   (6.142E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       5.45e-006       1.25         1000       
   Water     1.9             1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement