ChemSpider 2D Image | 5-{[2-(4-Fluorophenyl)ethyl]amino}-6H-anthra[1,9-cd][1,2]oxazol-6-one | C22H15FN2O2

5-{[2-(4-Fluorophenyl)ethyl]amino}-6H-anthra[1,9-cd][1,2]oxazol-6-one

  • Molecular FormulaC22H15FN2O2
  • Average mass358.365 Da
  • Monoisotopic mass358.111755 Da
  • ChemSpider ID1474438

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

5-{[2-(4-Fluorophenyl)ethyl]amino}-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-{[2-(4-Fluorophényl)éthyl]amino}-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
5-{[2-(4-Fluorphenyl)ethyl]amino}-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
6H-Anthra[1,9-cd]isoxazol-6-one, 5-[[2-(4-fluorophenyl)ethyl]amino]- [ACD/Index Name]
375835-36-2 [RN]
5-((4-fluorophenethyl)amino)-6H-anthra[1,9-cd]isoxazol-6-one
AC1LZBPS
AGN-PC-0KAAMR
AKOS005463691
MCULE-2953545032
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02298439 [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: 620.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.9±31.5 °C
    Index of Refraction: 1.718
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 55 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 255.8±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.001448
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.146E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4053
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7680  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3007
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8837
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  2.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1049 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.91E+006
      Log Koc:  6.281 

 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 = 3.392 (BCF = 2469)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+010  hours   (6.842E+008 days)
    Half-Life from Model Lake : 1.791E+011  hours   (7.464E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       1.79e-005       4.66         1000       
   Water     1.69            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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