ChemSpider 2D Image | oxyphenisatine | C20H15NO3


  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID29053

More details:

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

125-13-3 [RN]
204-728-1 [EINECS]
2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxyphenyl)- [ACD/Index Name]
3,3-Bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphényl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
oxifenisatina [Spanish] [INN]
oxyphenisatine [INN]

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

BRN 0286070 [DBID]
NCIOpen2_007896 [DBID]
NSC 59814 [DBID]
NSC59814 [DBID]
ZINC04217234 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 562.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 294.2±30.1 °C
Index of Refraction: 1.691
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.98
ACD/KOC (pH 5.5): 1146.70
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.72
ACD/KOC (pH 7.4): 1135.73
Polar Surface Area: 70 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 234.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 2.25E-011 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):  47.23
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -17.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8543
   Biowin2 (Non-Linear Model)     :   0.7838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1893
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0497
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  9.2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1388 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.634E+005
      Log Koc:  5.213 

 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 = 1.908 (BCF = 80.99)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.519E+015  hours   (2.716E+014 days)
    Half-Life from Model Lake : 7.111E+016  hours   (2.963E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       7.33e-008       2.7          1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr


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