ChemSpider 2D Image | 2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione | C14H14O4S2

2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione

  • Molecular FormulaC14H14O4S2
  • Average mass310.389 Da
  • Monoisotopic mass310.033356 Da
  • ChemSpider ID230135

More details:

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

1,4-Naphthalenedione, 2,3-bis[(2-hydroxyethyl)thio]- [ACD/Index Name]
2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione
2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione
2,3-bis[(2-hydroxyethyl)sulfanyl]-1,4-dihydronaphthalene-1,4-dione
2,3-Bis[(2-hydroxyethyl)sulfanyl]-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,3-Bis[(2-hydroxyethyl)sulfanyl]-1,4-naphthoquinone [ACD/IUPAC Name]
2,3-Bis[(2-hydroxyéthyl)sulfanyl]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2,3-bis[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
2,3-bis[(2-Hydroxyethyl)thio]-1,4-naphthoquinone
93718-83-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04040032 [DBID]
NSC 95397 [DBID]
Bio2_000408 [DBID]
Bio2_000888 [DBID]
EU-0100629 [DBID]
KBio2_000495 [DBID]
KBio2_003063 [DBID]
KBio2_005631 [DBID]
KBio3_000909 [DBID]
KBio3_000910 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cdc25 Phosphatase Tocris Bioscience 1547
      Enzymes Tocris Bioscience 1547
      Phosphatases Tocris Bioscience 1547
      Potent and selective irreversible inhibitor of Cdc25 dual specificity phosphatases (Ki values are 32, 96 and 40 nM for inhibition of Cdc25A, -B and -C respectively). Displays 125 - 180-fold selectivit y over VH1-related dual-specificity phosphatase and protein tyrosine phosphatase 1b. Inhibits carcinoma cell growth and blocks G2/M phase transition in vitro. Tocris Bioscience 1547
      Potent and selective irreversible inhibitor of Cdc25 dual specificity phosphatases (Ki values are 32, 96 and 40 nM for inhibition of Cdc25A, -B and -C respectively). Displays 125 - 180-fold selectivity over VH1-related dual-specificity phosphatase and protein tyrosine phosphatase 1b. Inhibits carcinoma cell growth and blocks G2/M phase transition in vitro. Tocris Bioscience 1547
      Selective Cdc25 dual specificity phosphatase inhibitor Tocris Bioscience 1547

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

Density: 1.5±0.1 g/cm3
Boiling Point: 499.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.684
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.10
ACD/KOC (pH 5.5): 155.51
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 155.51
Polar Surface Area: 125 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 212.2±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-013  (Modified Grain method)
    Subcooled liquid VP: 4.44E-011 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):  1452
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7528.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -15.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9309
   Biowin2 (Non-Linear Model)     :   0.4827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5770
   Biowin6 (MITI Non-Linear Model):   0.3633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0401
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.92E-009 Pa (4.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  507 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8675 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.926 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -1.409 (BCF = 0.039)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+014  hours   (7.26E+012 days)
    Half-Life from Model Lake : 1.901E+015  hours   (7.92E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.73e-006       5.64         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr

Click to predict properties on the Chemicalize site


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