ChemSpider 2D Image | 10-(9-Anthrylmethylene)-9(10H)-anthracenone | C29H18O

10-(9-Anthrylmethylene)-9(10H)-anthracenone

  • Molecular FormulaC29H18O
  • Average mass382.453 Da
  • Monoisotopic mass382.135773 Da
  • ChemSpider ID266503

More details:

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

10-(9-Anthrylmethylen)-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10-(9-Anthrylmethylene)-9(10H)-anthracenone [ACD/IUPAC Name]
10-(9-Anthrylméthylène)-9(10H)-anthracénone [French] [ACD/IUPAC Name]
9(10H)-Anthracenone, 10-(9-anthracenylmethylene)- [ACD/Index Name]
10-(anthracen-9-ylmethylidene)anthracen-9-one
55043-41-9 [RN]

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

NSC179417 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 259.3±22.3 °C
Index of Refraction: 1.777
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 7.51
ACD/BCF (pH 5.5): 300022.78
ACD/KOC (pH 5.5): 289815.09
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 300022.78
ACD/KOC (pH 7.4): 289815.09
Polar Surface Area: 17 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 298.6±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.45E-010 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):  9.263e-005
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5058e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.888E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -8.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5723
   Biowin2 (Non-Linear Model)     :   0.0534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1621
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2516
 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):  5.93E-008 Pa (4.45E-010 mm Hg)
  Log Koa (Koawin est  ): 16.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.6 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8484 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  1.779E+007
      Log Koc:  7.250 

 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 = 3.105 (BCF = 1272)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+007  hours   (5.522E+005 days)
    Half-Life from Model Lake : 1.446E+008  hours   (6.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00135         0.087        1000       
   Water     1.96            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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