ChemSpider 2D Image | Naphthalenetetracarboxylic dianhydride | C14H4O6

Naphthalenetetracarboxylic dianhydride

  • Molecular FormulaC14H4O6
  • Average mass268.178 Da
  • Monoisotopic mass268.000793 Da
  • ChemSpider ID6426

More details:

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

[2]Benzopyrano[6,5,4-def][2]benzopyran-1,3,6,8-tetrone
{[2]Benzopyrano[6,5,4-def][2]benzopyran-1,3,6,8-tetrone}
1,4,5,8-Naphthalenetetracarboxylic acid dianhydride
1,4,5,8-Naphthalenetetracarboxylic dianhydride
201-342-5 [EINECS]
81-30-1 [RN]
Isochromeno[6,5,4-def]isochromen-1,3,6,8-tetron [German] [ACD/IUPAC Name]
Isochromeno[6,5,4-def]isochromene-1,3,6,8-tetraone
Isochromeno[6,5,4-def]isochromene-1,3,6,8-tetrone [ACD/IUPAC Name]
Isochroméno[6,5,4-def]isochromène-1,3,6,8-tétrone [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

70300_FLUKA [DBID]
AIDS125787 [DBID]
AIDS-125787 [DBID]
AIDS189610 [DBID]
AIDS-189610 [DBID]
AIDS189617 [DBID]
AIDS-189617 [DBID]
AIDS189627 [DBID]
AIDS-189627 [DBID]
BRN 0272788 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 617.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 280.4±26.8 °C
Index of Refraction: 1.782
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.64
ACD/KOC (pH 5.5): 134.87
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.64
ACD/KOC (pH 7.4): 134.87
Polar Surface Area: 87 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 93.5±3.0 dyne/cm
Molar Volume: 149.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    MP  (exp database):  450 deg C
    Subcooled liquid VP: 1.82E-006 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):  2.12
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7884.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.3101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0528
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.000243 Pa (1.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.309 
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1890 E-12 cm3/molecule-sec
      Half-Life =     3.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2065
      Log Koc:  3.315 

 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 = 1.857 (BCF = 71.92)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+006  hours   (5.473E+004 days)
    Half-Life from Model Lake : 1.433E+007  hours   (5.97E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.434           80.5         1000       
   Water     13.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.643           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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