ChemSpider 2D Image | 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE | C24H15NO6

3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE

  • Molecular FormulaC24H15NO6
  • Average mass413.379 Da
  • Monoisotopic mass413.089935 Da
  • ChemSpider ID395476

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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)-6-nitro- [ACD/Index Name]
3,3-Bis(4-hydroxyphenyl)-6-nitro-1H,3H-benzo[de]isochromen-1-on [German] [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphenyl)-6-nitro-1H,3H-benzo[de]isochromen-1-one [ACD/IUPAC Name]
3,3-Bis(4-hydroxyphényl)-6-nitro-1H,3H-benzo[de]isochromén-1-one [French] [ACD/IUPAC Name]
3,3-Bis-(4-hydroxy-phenyl)-6-nitro-3H-benzo[de]isochromen-1-one
3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-2-one
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one
CHEMBL303950
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL303950/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS106685 [DBID]
AIDS-106685 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 686.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 368.7±31.5 °C
Index of Refraction: 1.752
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 664.28
ACD/KOC (pH 5.5): 3645.93
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 650.65
ACD/KOC (pH 7.4): 3571.09
Polar Surface Area: 113 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 275.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-017  (Modified Grain method)
    Subcooled liquid VP: 3.92E-014 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):  0.1053
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -16.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4676
   Biowin2 (Non-Linear Model)     :   0.2321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1569  (months      )
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0586
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6195
 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):  5.23E-012 Pa (3.92E-014 mm Hg)
  Log Koa (Koawin est  ): 20.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+005 
       Octanol/air (Koa) model:  1.95E+008 
   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 =  82.5179 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 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    :  4.098E+006
      Log Koc:  6.613 

 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 = 2.420 (BCF = 263.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.44E+015  hours   (1.434E+014 days)
    Half-Life from Model Lake : 3.753E+016  hours   (1.564E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       7.19e-005       3.11         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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