ChemSpider 2D Image | Naphtho[1,8-de][1,3]dioxin-2-one | C11H6O3

Naphtho[1,8-de][1,3]dioxin-2-one

  • Molecular FormulaC11H6O3
  • Average mass186.163 Da
  • Monoisotopic mass186.031693 Da
  • ChemSpider ID500142

More details:






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

Naphtho[1,8-de][1,3]dioxin-2-on [German] [ACD/IUPAC Name]
Naphtho[1,8-de][1,3]dioxin-2-one [ACD/IUPAC Name]
Naphtho[1,8-de]-1,3-dioxin-2-one [ACD/Index Name]
Naphto[1,8-de][1,3]dioxin-2-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 312.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.5±12.8 °C
Index of Refraction: 1.694
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.33
ACD/KOC (pH 5.5): 599.52
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.33
ACD/KOC (pH 7.4): 599.52
Polar Surface Area: 36 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 131.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  23.12
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.1064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 5.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  6.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  5.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3627 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1154
      Log Koc:  3.062 

 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 = 1.317 (BCF = 20.73)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.64  hours
    Half-Life from Model Lake :      361.4  hours   (15.06 days)

 Removal In Wastewater Treatment:
    Total removal:               5.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            15.7         1000       
   Water     23.1            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 480 hr




                    

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