ChemSpider 2D Image | MFCD00019180 | C22H16O2

MFCD00019180

  • Molecular FormulaC22H16O2
  • Average mass312.361 Da
  • Monoisotopic mass312.115021 Da
  • ChemSpider ID3306792

More details:

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

10-(3-Methoxybenzyliden)-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10-(3-Methoxybenzylidene)-9(10H)-anthracenone [ACD/IUPAC Name]
10-(3-Méthoxybenzylidène)-9(10H)-anthracénone [French] [ACD/IUPAC Name]
10-(3-METHOXYBENZYLIDENE)-9-ANTHRONE
10-(3-methoxybenzylidene)anthracen-9(10H)-one
9(10H)-Anthracenone, 10-[(3-methoxyphenyl)methylene]- [ACD/Index Name]
MFCD00019180
10-(3-Methoxy-benzylidene)-10H-anthracen-9-one
10-[(3-methoxyphenyl)methylidene]-9,10-dihydroanthracen-9-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 204.6±16.4 °C
Index of Refraction: 1.678
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2755.38
ACD/KOC (pH 5.5): 10094.33
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2755.38
ACD/KOC (pH 7.4): 10094.33
Polar Surface Area: 26 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 254.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  0.02131
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7376
   Biowin2 (Non-Linear Model)     :   0.5911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6760
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2889 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.855E+004
      Log Koc:  4.994 

 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 = 2.588 (BCF = 387)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+006  hours   (8.044E+004 days)
    Half-Life from Model Lake : 2.106E+007  hours   (8.775E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00195         0.0875       1000       
   Water     8.03            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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