ChemSpider 2D Image | 5-(Dodecylsulfanyl)-2,3-dimethoxy-1,4-benzoquinone | C20H32O4S

5-(Dodecylsulfanyl)-2,3-dimethoxy-1,4-benzoquinone

  • Molecular FormulaC20H32O4S
  • Average mass368.531 Da
  • Monoisotopic mass368.202118 Da
  • ChemSpider ID267276

More details:

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

2,5-Cyclohexadiene-1,4-dione, 5- (dodecylthio)-2,3-dimethoxy-
2,5-Cyclohexadiene-1,4-dione, 5-(dodecylthio)-2,3-dimethoxy- [ACD/Index Name]
5-(Dodecylsulfanyl)-2,3-dimethoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
5-(Dodecylsulfanyl)-2,3-dimethoxy-1,4-benzoquinone [ACD/IUPAC Name]
5-(Dodécylsulfanyl)-2,3-diméthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
5-(Dodecylsulfanyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
53033-65-1 [RN]

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

NSC186889 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 245.1±18.1 °C
Index of Refraction: 1.512
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26544.88
ACD/KOC (pH 5.5): 51082.26
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26544.88
ACD/KOC (pH 7.4): 51082.26
Polar Surface Area: 78 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 344.9±5.0 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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.06773
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -7.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0005
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4052
   Biowin6 (MITI Non-Linear Model):   0.1359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8063
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  6.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7715 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.550000 E-17 cm3/molecule-sec
      Half-Life =     0.252 Days (at 7E11 mol/cm3)
      Half-Life =      6.045 Hrs
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.8
      Log Koc:  2.060 

 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 = 2.672 (BCF = 469.7)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+006  hours   (1.102E+005 days)
    Half-Life from Model Lake : 2.885E+007  hours   (1.202E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0102          2.51         1000       
   Water     4.79            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  42.6            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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