ChemSpider 2D Image | 2-Methoxy-7H-benzo[de]anthracen-7-one | C18H12O2

2-Methoxy-7H-benzo[de]anthracen-7-one

  • Molecular FormulaC18H12O2
  • Average mass260.287 Da
  • Monoisotopic mass260.083740 Da
  • ChemSpider ID170673

More details:

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

2-Methoxy-7H-benzo[de]anthracen-7-on [German] [ACD/IUPAC Name]
2-Methoxy-7H-benzo[de]anthracen-7-one [ACD/IUPAC Name]
2-Méthoxy-7H-benzo[de]anthracén-7-one [French] [ACD/IUPAC Name]
7H-Benz[de]anthracen-7-one, 2-methoxy- [ACD/Index Name]
2-Methoxy-7H-benz(de)anthracen-7-one
2-Methoxybenzanthrone
6535-67-7 [RN]
7H-Benz(de)anthracen-7-one, 2-methoxy-
7H-Benz[de]anthracen-7-one,2-methoxy-
Methoxybenzanthrone

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

BRN 3323568 [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: 468.5±14.0 °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: 224.7±13.7 °C
Index of Refraction: 1.700
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2152.75
ACD/KOC (pH 5.5): 8459.65
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2152.75
ACD/KOC (pH 7.4): 8459.65
Polar Surface Area: 26 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 202.9±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.1261
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -6.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.7517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3251
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3162
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9881 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8694
      Log Koc:  3.939 

 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 = 2.162 (BCF = 145.2)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.416E+005  hours   (1.007E+004 days)
    Half-Life from Model Lake : 2.636E+006  hours   (1.098E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.0312          5.14         1000       
   Water     9.74            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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