ChemSpider 2D Image | 1,5-dioxynaphthalene | C10H6O2

1,5-dioxynaphthalene

  • Molecular FormulaC10H6O2
  • Average mass158.153 Da
  • Monoisotopic mass158.036774 Da
  • ChemSpider ID11553297

More details:

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

1,5-dioxynaphthalene
1,5-Naphtalènedione [French] [ACD/IUPAC Name]
1,5-Naphthalenedione [ACD/Index Name] [ACD/IUPAC Name]
1,5-Naphthalindion [German] [ACD/IUPAC Name]
1,5-naphthoquinone
51583-62-1 [RN]
MFCD24691121

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 150.6±17.4 °C
Index of Refraction: 1.624
Molar Refractivity: 43.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 68.85
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 68.85
Polar Surface Area: 34 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 123.7±5.0 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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.00419 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):  3.081e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -7.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.4643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8047  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5142
   Biowin6 (MITI Non-Linear Model):   0.4496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3888
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.559 Pa (0.00419 mm Hg)
  Log Koa (Koawin est  ): 7.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000194 
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5675 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.244 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.05
      Log Koc:  1.206 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.567E+005  hours   (3.153E+004 days)
    Half-Life from Model Lake : 8.256E+006  hours   (3.44E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0218          4.69         1000       
   Water     38              360          1000       
   Soil      62              720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 574 hr

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