ChemSpider 2D Image | 2-Methoxy-7,12-dimethyltetraphene | C21H18O

2-Methoxy-7,12-dimethyltetraphene

  • Molecular FormulaC21H18O
  • Average mass286.367 Da
  • Monoisotopic mass286.135773 Da
  • ChemSpider ID111476

More details:

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

2-Methoxy-7,12-dimethyltetraphen [German] [ACD/IUPAC Name]
2-Methoxy-7,12-dimethyltetraphene [ACD/IUPAC Name]
2-Méthoxy-7,12-diméthyltétraphène [French] [ACD/IUPAC Name]
7,12-Dimethyltetraphen-2-yl methyl ether
Benz[a]anthracene, 2-methoxy-7,12-dimethyl- [ACD/Index Name]
(NH3Pri)6(Mo7O24)3H2O
2-methoxy-7,12-dimethylbenz(a)anthracene
2-METHOXY-7,12-DIMETHYLBENZO[A]ANTHRACENE
2-Methoxy-dmba
66240-30-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 494.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 204.7±9.4 °C
Index of Refraction: 1.701
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40396.23
ACD/KOC (pH 5.5): 68992.50
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40396.23
ACD/KOC (pH 7.4): 68992.50
Polar Surface Area: 9 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 248.3±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  0.002184
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-007  atm-m3/mole
   Group Method:   1.65E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -4.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1952
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6724  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2127
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6679
 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):  8.21E-005 Pa (6.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.0834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1016 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.69E+005
      Log Koc:  5.671 

 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 = 4.456 (BCF = 2.86e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      602.2  hours   (25.09 days)
    Half-Life from Model Lake :       6711  hours   (279.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.00567         1.28         1000       
   Water     0.934           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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