ChemSpider 2D Image | 3,3'-Sulfanediylbis(2-hydroxy-4H-chromen-4-one) | C18H10O6S

3,3'-Sulfanediylbis(2-hydroxy-4H-chromen-4-one)

  • Molecular FormulaC18H10O6S
  • Average mass354.333 Da
  • Monoisotopic mass354.019806 Da
  • ChemSpider ID86557

More details:

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

3,3'-Sulfandiylbis(2-hydroxy-4H-chromen-4-on) [German] [ACD/IUPAC Name]
3,3'-Sulfanediylbis(2-hydroxy-4H-chromen-4-one) [ACD/IUPAC Name]
3,3'-Sulfanediylbis(2-hydroxy-4H-chromén-4-one) [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3,3'-thiobis[2-hydroxy- [ACD/Index Name]
1821-13-2 [RN]
2H-1-Benzopyran-2-one, 3,3'-thiobis(4-hydroxy-
2-HYDROXY-3-(2-HYDROXY-4-OXO-CHROMEN-3-YL)SULFANYL-CHROMEN-4-ONE
4-hydroxy-3-(4-hydroxy-2-oxo-2H-3-chromenylsulfanyl)-2H-2-chromenone
90146-72-8 [RN]
96247-23-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 1062 [DBID]
A-1062 [DBID]
NSC41234 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 470.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.5±28.7 °C
Index of Refraction: 1.784
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.84
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 91.8±5.0 dyne/cm
Molar Volume: 211.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-016  (Modified Grain method)
    Subcooled liquid VP: 1.16E-013 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):  171.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1738
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6720
   Biowin6 (MITI Non-Linear Model):   0.3961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0896
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 16.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  4.17E+003 
   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 = 118.1858 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.000000 E-17 cm3/molecule-sec
      Half-Life =     0.055 Days (at 7E11 mol/cm3)
      Half-Life =      1.310 Hrs
   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 = -0.158 (BCF = 0.6948)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+013  hours   (5.165E+011 days)
    Half-Life from Model Lake : 1.352E+014  hours   (5.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00957         0.817        1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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