ChemSpider 2D Image | 16H-Dinaphtho[2,1-d:1',2'-g][1,3]dioxocine | C22H16O2

16H-Dinaphtho[2,1-d:1',2'-g][1,3]dioxocine

  • Molecular FormulaC22H16O2
  • Average mass312.361 Da
  • Monoisotopic mass312.115021 Da
  • ChemSpider ID1014208

More details:

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

16H-Dinaphtho[2,1-d:1',2'-g][1,3]dioxocin [ACD/Index Name]
16H-Dinaphtho[2,1-d:1',2'-g][1,3]dioxocin [German] [ACD/IUPAC Name]
16H-Dinaphtho[2,1-d:1',2'-g][1,3]dioxocine [ACD/IUPAC Name]
16H-Dinaphto[2,1-d:1',2'-g][1,3]dioxocine [French] [ACD/IUPAC Name]
12H-dinaphtho[2,1-d:1,2-g][1,3]dioxocine
16H-dinaphtho[1,2-g:2',1'-d][1,3]dioxocine
16H-dinaphtho[2,1-d:1,2-g][1,3]dioxocine
229-01-6 [RN]
8H,16H-Dinaphtho[2,1-d:1',2'-g][1,3]dioxocine

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

AG-690/12883040 [DBID]
BAS 00215858 [DBID]
BIM-0022141.P001 [DBID]
CBMicro_022329 [DBID]
ZINC00970517 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 265.9±16.4 °C
Index of Refraction: 1.700
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17623.89
ACD/KOC (pH 5.5): 38101.93
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17623.89
ACD/KOC (pH 7.4): 38101.93
Polar Surface Area: 18 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 251.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-007 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):  0.002606
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-009  atm-m3/mole
   Group Method:   6.00E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.0917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1948
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  3.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3524 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.614E+005
      Log Koc:  5.664 

 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 = 4.251 (BCF = 1.781e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      174.3  hours   (7.261 days)
    Half-Life from Model Lake :       2049  hours   (85.39 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0201          1.26         1000       
   Water     2.77            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement