ChemSpider 2D Image | 2-(4-Methyl-3-penten-1-yl)-9,10-anthraquinone | C20H18O2

2-(4-Methyl-3-penten-1-yl)-9,10-anthraquinone

  • Molecular FormulaC20H18O2
  • Average mass290.356 Da
  • Monoisotopic mass290.130676 Da
  • ChemSpider ID280780

More details:

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

2-(4-Methyl-3-penten-1-yl)-9,10-anthracenedione
2-(4-Methyl-3-penten-1-yl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-(4-Methyl-3-penten-1-yl)-9,10-anthraquinone [ACD/IUPAC Name]
2-(4-Méthyl-3-pentén-1-yl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-(4-Methyl-3-pentenyl)anthraquinone
2-(4-Methylpent-3-en-1-yl)-9,10-anthraquinone
71308-16-2 [RN]
9,10-Anthracenedione, 2-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
L C666 BV IVJ E3UY1&1 [WLN]
2-(4-methylpent-3-en-1-yl)-9,10-dihydroanthracene-9,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC248045 [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: 458.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 170.6±24.3 °C
Index of Refraction: 1.606
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8419.24
ACD/KOC (pH 5.5): 22454.34
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8419.24
ACD/KOC (pH 7.4): 22454.34
Polar Surface Area: 34 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 251.3±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.005626
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -6.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.1910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1420
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9442
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0805 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5638
      Log Koc:  3.751 

 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 = 3.225 (BCF = 1679)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+004  hours   (2771 days)
    Half-Life from Model Lake : 7.257E+005  hours   (3.024E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00857         0.52         1000       
   Water     3.34            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  62.4            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

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