ChemSpider 2D Image | 3,3-Bis(4-hydroxyphenyl)benzo[de]isochromen-1(3H)-one | C24H16O4

3,3-Bis(4-hydroxyphenyl)benzo[de]isochromen-1(3H)-one

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID308929

More details:

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

1H,3H-Naphtho[1,8-cd]pyran-1-one, 3,3-bis(4-hydroxyphenyl)- [ACD/Index Name]
3,3-Bis(4-hydroxyphenyl)-1H,3H-benzo[de]isochromen-1-on [German] [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphenyl)-1H,3H-benzo[de]isochromen-1-one [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphényl)-1H,3H-benzo[de]isochromén-1-one [French] [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphenyl)benzo[de]isochromen-1(3H)-one
5627-39-4 [RN]
3,3-Bis-(4-hydroxy-phenyl)-3H-benzo[de]isochromen-1-one
3,3-bis-(4-hydroxyphenyl)-3h-benzo{de}isochromen-1-one
3,3-bis-(4-hydroxy-phenyl)-3h-benzo{de}isochromen-1-one
CHEMBL67836
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS106676 [DBID]
AIDS-106676 [DBID]
NSC407135 [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: 629.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 226.2±25.0 °C
Index of Refraction: 1.736
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 916.00
ACD/KOC (pH 5.5): 4588.79
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 900.78
ACD/KOC (pH 7.4): 4512.54
Polar Surface Area: 67 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 263.8±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-012 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):  0.3422
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.335E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7940
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2710
   Biowin6 (MITI Non-Linear Model):   0.0688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5009
 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):  2.56E-010 Pa (1.92E-012 mm Hg)
  Log Koa (Koawin est  ): 18.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  1.16E+006 
   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 = 102.0104 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 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    :  3.481E+006
      Log Koc:  6.542 

 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 = 2.560 (BCF = 363.5)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+013  hours   (5.345E+011 days)
    Half-Life from Model Lake : 1.399E+014  hours   (5.831E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000485        2.52         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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