ChemSpider 2D Image | 9-Acetoanthracene | C16H12O

9-Acetoanthracene

  • Molecular FormulaC16H12O
  • Average mass220.266 Da
  • Monoisotopic mass220.088821 Da
  • ChemSpider ID63106

More details:

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

1-(9-Anthryl)ethanon [German] [ACD/IUPAC Name]
1-(9-Anthryl)ethanone [ACD/IUPAC Name]
1-(9-Anthryl)éthanone [French] [ACD/IUPAC Name]
1-(ANTHRACEN-9-YL)ETHAN-1-ONE
212-315-2 [EINECS]
784-04-3 [RN]
9-Acetoanthracene
9-Acetyl anthracene
9-Acetylanthracene
Ethanone, 1- (9-anthracenyl)-
More...

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

MFCD00001259 [DBID]
A12607_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC1143 [DBID]
NSC13246 [DBID]
ZINC01587882 [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: 405.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 180.7±15.1 °C
Index of Refraction: 1.686
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1077.78
ACD/KOC (pH 5.5): 5155.66
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1077.78
ACD/KOC (pH 7.4): 5155.66
Polar Surface Area: 17 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 189.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.5E-005 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):  0.9717
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.3607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.1302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4943
 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):  0.00467 Pa (3.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000643 
       Octanol/air (Koa) model:  0.000689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0227 
       Mackay model           :  0.0489 
       Octanol/air (Koa) model:  0.0522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5656 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5936
      Log Koc:  3.774 

 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 = 1.560 (BCF = 36.28)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.662E+004  hours   (692.3 days)
    Half-Life from Model Lake : 1.814E+005  hours   (7558 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.158           7.02         1000       
   Water     14.4            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  3.64            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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