Found 454 results

Search term: MF = 'C_{21}H_{24}O_{2}'
ChemSpider 2D Image | 2-(3,7-Dimethyl-2,6-octadienyl)-3-methyl-1,4-naphthoquinone | C21H24O2

2-(3,7-Dimethyl-2,6-octadienyl)-3-methyl-1,4-naphthoquinone

  • Molecular FormulaC21H24O2
  • Average mass308.414 Da
  • Monoisotopic mass308.177643 Da
  • ChemSpider ID4444069

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Naphthalenedione, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-methyl- [ACD/Index Name]
1,4-Naphthoquinone, 2-(3,7-dimethyl-2,6-octadienyl)-3-methyl-
2-(3,7-Dimethyl-2,6-octadienyl)-3-methyl-1,4-naphthoquinone
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-methyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-3-méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methylnaphthalene-1,4-dione
(E)-2-(3,7-dimethylocta-2,6-dienyl)-3-methylnaphthalene-1,4-dione
11032-49-8 [RN]
1163-13-9 [RN]
More...

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

C00828 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 167.2±25.7 °C
Index of Refraction: 1.549
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10983.75
ACD/KOC (pH 5.5): 27161.77
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10983.75
ACD/KOC (pH 7.4): 27161.77
Polar Surface Area: 34 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 295.0±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.01525
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026545 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6144
   Biowin2 (Non-Linear Model)     :   0.0931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2252
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7168
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.7999 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8530
      Log Koc:  3.931 

 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 = 3.740 (BCF = 5501)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+004  hours   (641.4 days)
    Half-Life from Model Lake : 1.681E+005  hours   (7004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00383         0.241        1000       
   Water     2.24            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

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