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ChemSpider 2D Image | 4-Hydroxy-3-pentadecyl-1,2-naphthalenedione | C25H36O3

4-Hydroxy-3-pentadecyl-1,2-naphthalenedione

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID224975

More details:

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

1,2-Naphthalenedione, 4-hydroxy-3-pentadecyl- [ACD/Index Name]
4-Hydroxy-3-pentadécyl-1,2-naphtalènedione [French] [ACD/IUPAC Name]
4-Hydroxy-3-pentadecyl-1,2-naphthalenedione [ACD/IUPAC Name]
4-Hydroxy-3-pentadecyl-1,2-naphthalindion [German] [ACD/IUPAC Name]
4-HYDROXY-3-PENTADECYLNAPHTHALENE-1,2-DIONE
76309-64-3 [RN]
77097-85-9 [RN]

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

NSC83430 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 517.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 280.6±26.6 °C
Index of Refraction: 1.533
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.27
ACD/LogD (pH 5.5): 7.57
ACD/BCF (pH 5.5): 186200.94
ACD/KOC (pH 5.5): 104290.38
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 3212.03
ACD/KOC (pH 7.4): 1799.05
Polar Surface Area: 54 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 367.7±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.0001572
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.304e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.828E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8316
   Biowin2 (Non-Linear Model)     :   0.6247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.2575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5537
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 17.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  2.65E+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 =  59.7326 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  9320
      Log Koc:  3.969 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+007  hours   (4.737E+005 days)
    Half-Life from Model Lake :  1.24E+008  hours   (5.167E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0485          1.37         1000       
   Water     3.71            360          1000       
   Soil      28.9            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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