ChemSpider 2D Image | bithionoloxide | C12H6Cl4O3S

bithionoloxide

  • Molecular FormulaC12H6Cl4O3S
  • Average mass372.051 Da
  • Monoisotopic mass369.879181 Da
  • ChemSpider ID62164

More details:

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

2,2'-Sulfinylbis(4,6-dichlorophenol) [ACD/IUPAC Name]
2,2'-Sulfinyl-bis(4,6-dichlorophenol)
2,2'-Sulfinylbis(4,6-dichlorophénol) [ACD/IUPAC Name]
2,2'-Sulfinylbis(4,6-dichlorophénol) [French] [ACD/IUPAC Name]
2,2'-Sulfinylbis(4,6-dichlorphenol) [ACD/IUPAC Name]
2,2'-Sulfinylbis(4,6-dichlorphenol) [German] [ACD/IUPAC Name]
2,4-dichloro-6-(3,5-dichloro-2-hydroxybenzenesulfinyl)phenol
212-679-2 [EINECS]
6,6'-Sulfinylbis(2,4-dichlorophenol)
6PL3DO2B30
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5289 [DBID]
BRN 2003972 [DBID]
CCRIS 2045 [DBID]
NSC 523910 [DBID]
NSC523910 [DBID]
S8259_SIGMA [DBID]
ZINC00608214 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-17592A
      Anti-infection; MedChem Express HY-17592A
      Antiparasitic MedChem Express HY-17592A
      Bithionol sulfoxide(Bitin-S) is a clinically approved anti-parasitic drug; has been shown to inhibit solid tumor growth in several preclinical cancer models.; IC50 value:; Target: anticaner agent; Bithionol caused dose dependent cytotoxicity against all ovarian cancer cell lines tested with IC50 values ranging from 19 ?M - 60 ?M. MedChem Express HY-17592A

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

Density: 1.9±0.1 g/cm3
Boiling Point: 532.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 276.0±30.1 °C
Index of Refraction: 1.770
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 352.73
ACD/KOC (pH 5.5): 1198.78
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 77 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 100.0±5.0 dyne/cm
Molar Volume: 199.1±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  12.34
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7488 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.594E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -15.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0724
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6633  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7290  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2087
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9933
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 19.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  4.45E+006 
   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 =  60.5640 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.703E+004
      Log Koc:  4.672 

 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 = 1.737 (BCF = 54.59)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+014  hours   (7.284E+012 days)
    Half-Life from Model Lake : 1.907E+015  hours   (7.946E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.13e-008       4.24         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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