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Search term: MF = 'C_{24}H_{19}NO_{3}'
ChemSpider 2D Image | 5-(4-tert-Butyl-phenoxy)-anthra[1,9-cd]isoxazol-6-one | C24H19NO3

5-(4-tert-Butyl-phenoxy)-anthra[1,9-cd]isoxazol-6-one

  • Molecular FormulaC24H19NO3
  • Average mass369.413 Da
  • Monoisotopic mass369.136505 Da
  • ChemSpider ID949798

More details:

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

5-(4-tert-butylphenoxy)-6H-anthra[1,9-cd][1,2]oxazol-6-one
5-(4-tert-Butyl-phenoxy)-anthra[1,9-cd]isoxazol-6-one
5-[4-(2-Methyl-2-propanyl)phenoxy]-6H-anthra[1,9-cd][1,2]oxazol-6-on [German] [ACD/IUPAC Name]
5-[4-(2-Methyl-2-propanyl)phenoxy]-6H-anthra[1,9-cd][1,2]oxazol-6-one [ACD/IUPAC Name]
5-[4-(2-Méthyl-2-propanyl)phénoxy]-6H-anthra[1,9-cd][1,2]oxazol-6-one [French] [ACD/IUPAC Name]
6H-Anthra[1,9-cd]isoxazol-6-one, 5-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
5-(4-(tert-butyl)phenoxy)-6H-anthra[1,9-cd]isoxazol-6-one
5-(4-tert-butylphenoxy)-6H-anthra[1,9-cd]isoxazol-6-one
88422-68-8 [RN]

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

BAS 01121562 [DBID]
CDS1_002752 [DBID]
ChemDiv1_019008 [DBID]
DivK1c_003792 [DBID]
ZINC00850491 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.3±26.8 °C
    Index of Refraction: 1.653
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6823.44
    ACD/KOC (pH 5.5): 19318.38
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6823.44
    ACD/KOC (pH 7.4): 19318.38
    Polar Surface Area: 52 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 292.2±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  0.001249
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00094047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5265
   Biowin2 (Non-Linear Model)     :   0.1029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0901  (months      )
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0771
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9050
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3654 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.489E+005
      Log Koc:  5.874 

 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 = 3.390 (BCF = 2454)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+007  hours   (1.193E+006 days)
    Half-Life from Model Lake : 3.124E+008  hours   (1.302E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0117          13.3         1000       
   Water     1.74            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 5.57e+003 hr

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