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Search term: NHKODPLUMGYRPO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,3-Bis(octylsulfanyl)-1,4-naphthoquinone | C26H38O2S2

2,3-Bis(octylsulfanyl)-1,4-naphthoquinone

  • Molecular FormulaC26H38O2S2
  • Average mass446.709 Da
  • Monoisotopic mass446.231323 Da
  • ChemSpider ID21326762

More details:

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

1,4-Naphthalenedione, 2,3-bis(octylthio)- [ACD/Index Name]
103049-97-4 [RN]
2,3-bis(octylsulfanyl)-1,4-dihydronaphthalene-1,4-dione
2,3-Bis(octylsulfanyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,3-Bis(octylsulfanyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2,3-Bis(octylsulfanyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2,3-bis(octylsulfanyl)naphthalene-1,4-dione
[103049-97-4] [RN]
1,4-Naphthalenedione,2,3-bis(octylthio)-
2,3-bis-(n-Octylthio)-1,4-naphthalenedione
More...

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

MFCD06656512 [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: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 209.6±20.2 °C
Index of Refraction: 1.559
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2716716.75
ACD/LogD (pH 7.4): 9.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2716716.75
Polar Surface Area: 85 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 411.7±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) =  9.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-012  (Modified Grain method)
    Subcooled liquid VP: 9.92E-010 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):  1.381e-005
       log Kow used: 9.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6009e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7654
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3442
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7602
 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):  1.32E-007 Pa (9.92E-010 mm Hg)
  Log Koa (Koawin est  ): 17.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  1.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3085 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.815E+005
      Log Koc:  5.945 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.304E+006  hours   (3.877E+005 days)
    Half-Life from Model Lake : 1.015E+008  hours   (4.229E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.127           4.76         1000       
   Water     3.58            360          1000       
   Soil      31.2            720          1000       
   Sediment  65.1            3.24e+003    0          
     Persistence Time: 1.33e+003 hr

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