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ChemSpider 2D Image | 7-Hydroxy-1-(2-methyl-1-propen-1-yl)-2-oxabenzo[g]naphtho[1,2,3-cd]azulene-8,13-dione | C24H16O4

7-Hydroxy-1-(2-methyl-1-propen-1-yl)-2-oxabenzo[g]naphtho[1,2,3-cd]azulene-8,13-dione

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID4589133

More details:






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

7-Hydroxy-1-(2-methyl-1-propen-1-yl)-2-oxabenzo[g]naphtho[1,2,3-cd]azulen-8,13-dion [German] [ACD/IUPAC Name]
7-Hydroxy-1-(2-methyl-1-propen-1-yl)-2-oxabenzo[g]naphtho[1,2,3-cd]azulene-8,13-dione [ACD/IUPAC Name]
7-Hydroxy-1-(2-méthyl-1-propén-1-yl)-2-oxabenzo[g]naphto[1,2,3-cd]azulène-8,13-dione [French] [ACD/IUPAC Name]
Benzo[5,6]cyclohepta[1,2,3-cd]benzo[g]benzofuran-3,8-dione, 9-hydroxy-2-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
95378-00-0 [RN]
Radermachol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 613.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 324.6±28.2 °C
Index of Refraction: 1.756
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1711.37
ACD/KOC (pH 5.5): 7128.01
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 586.82
ACD/KOC (pH 7.4): 2444.17
Polar Surface Area: 68 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 265.8±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  0.0009561
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -9.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.0980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8631
 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):  6.63E-009 Pa (4.97E-011 mm Hg)
  Log Koa (Koawin est  ): 16.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  453 
       Octanol/air (Koa) model:  2E+004 
   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 =  95.4962 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.99E+005
      Log Koc:  5.299 

 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 = 3.662 (BCF = 4594)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+008  hours   (9.383E+006 days)
    Half-Life from Model Lake : 2.457E+009  hours   (1.024E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00428         0.278        1000       
   Water     2.05            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.06e+003 hr




                    

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