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

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

  • Molecular FormulaC18H10O6S
  • Average mass354.333 Da
  • Monoisotopic mass354.019806 Da
  • ChemSpider ID19973925

More details:






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

2H-1-Benzopyran-2-one, 3,3'-thiobis[4-hydroxy- [ACD/Index Name]
3,3'-Sulfandiylbis(4-hydroxy-2H-chromen-2-on) [German] [ACD/IUPAC Name]
3,3'-Sulfanediylbis(4-hydroxy-2H-chromen-2-one) [ACD/IUPAC Name]
3,3'-Sulfanediylbis(4-hydroxy-2H-chromén-2-one) [French] [ACD/IUPAC Name]
1821-13-2 [RN]

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

A 1062 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 607.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 320.9±31.5 °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: 2.53
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 16.16
ACD/LogD (pH 7.4): -0.98
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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-018  (Modified Grain method)
    Subcooled liquid VP: 4.57E-015 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):  424.9
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6291 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.590E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2447
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0165  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7335
   Biowin6 (MITI Non-Linear Model):   0.5395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6819
 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):  6.09E-013 Pa (4.57E-015 mm Hg)
  Log Koa (Koawin est  ): 13.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+006 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7612 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 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    :  23.92
      Log Koc:  1.379 

 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 = 0.326 (BCF = 2.117)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+011  hours   (6.958E+009 days)
    Half-Life from Model Lake : 1.822E+012  hours   (7.59E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.223           2.1          1000       
   Water     38.6            360          1000       
   Soil      61              720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 404 hr




                    

Click to predict properties on the Chemicalize site






Advertisement