ChemSpider 2D Image | 5-(3-Nitro-phenylamino)-anthra[1,9-cd]isoxazol-6-one | C20H11N3O4

5-(3-Nitro-phenylamino)-anthra[1,9-cd]isoxazol-6-one

  • Molecular FormulaC20H11N3O4
  • Average mass357.319 Da
  • Monoisotopic mass357.074951 Da
  • ChemSpider ID949795

More details:

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

5-(3-Nitro-phenylamino)-anthra[1,9-cd]isoxazol-6-one
5-[(3-Nitrophenyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
5-[(3-Nitrophenyl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-[(3-Nitrophényl)amino]-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
6H-Anthra[1,9-cd]isoxazol-6-one, 5-[(3-nitrophenyl)amino]- [ACD/Index Name]
5-((3-nitrophenyl)amino)-6H-anthra[1,9-cd]isoxazol-6-one
5-[(3-nitrophenyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one
5474-01-1 [RN]
85679-50-1 [RN]
AC1LLSKT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01121504 [DBID]
BIM-0020870.P001 [DBID]
CBMicro_020895 [DBID]
ZINC00850488 [DBID]
ZINC01297491 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 607.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±30.1 °C
    Index of Refraction: 1.784
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 549.34
    ACD/KOC (pH 5.5): 3182.59
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 549.34
    ACD/KOC (pH 7.4): 3182.59
    Polar Surface Area: 101 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 82.9±3.0 dyne/cm
    Molar Volume: 232.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.002845
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -13.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0455
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0825  (months      )
   Biowin4 (Primary Survey Model) :   3.0932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4963
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0020
 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-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 19.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  1.72E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8607 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.891E+004
      Log Koc:  4.949 

 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 = 3.134 (BCF = 1361)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+012  hours   (1.122E+011 days)
    Half-Life from Model Lake : 2.938E+013  hours   (1.224E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       1e-006          3.02         1000       
   Water     2.24            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

    Click to predict properties on the Chemicalize site


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