ChemSpider 2D Image | Oxyphenisatin Acetate | C24H19NO5

Oxyphenisatin Acetate

  • Molecular FormulaC24H19NO5
  • Average mass401.411 Da
  • Monoisotopic mass401.126312 Da
  • ChemSpider ID7971

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Oxyphenisatin Acetate
(2-Oxo-2,3-dihydro-1H-indol-3,3-diyl)di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
(2-Oxo-2,3-dihydro-1H-indole-3,3-diyl)di-4,1-phenylene diacetate [ACD/IUPAC Name]
(2-oxo-2,3-dihydro-1H-indole-3,3-diyl)dibenzene-4,1-diyl diacetate
(2-Oxoindoline-3,3-diyl)bis(4,1-phenylene) diacetate
115-33-3 [RN]
204-083-6 [EINECS]
2H-Indol-2-one, 3,3-bis(4-(acetyloxy)phenyl)-1,3-dihydro-
2H-Indol-2-one, 3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro- [ACD/Index Name]
4-{3-[4-(acetyloxy)phenyl]-2-oxo-2,3-dihydro-1H-indol-3-yl}phenyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS159920 [DBID]
AIDS-159920 [DBID]
CBDivE_014318 [DBID]
LA 96 [DBID]
NSC 117186 [DBID]
NSC 59687 [DBID]
NSC117186 [DBID]
NSC59687 [DBID]
ZINC03831258 [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: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 513.54
ACD/KOC (pH 5.5): 3032.72
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.54
ACD/KOC (pH 7.4): 3032.73
Polar Surface Area: 82 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 313.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-012  (Modified Grain method)
    MP  (exp database):  242 deg C
    Subcooled liquid VP: 8.04E-010 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):  2.836
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.705E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4991
   Biowin6 (MITI Non-Linear Model):   0.1970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0266
 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):  1.07E-007 Pa (8.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  9.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2906 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.029 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    :  1.196E+004
      Log Koc:  4.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.075E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.867  days   
  Kb Half-Life at pH 7:      38.668  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.027 (BCF = 106.4)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.507E+011  hours   (2.295E+010 days)
    Half-Life from Model Lake : 6.008E+012  hours   (2.503E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.9e-005        12.1         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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