ChemSpider 2D Image | 4,4'-thiodiresorcinol | C12H10O4S

4,4'-thiodiresorcinol

  • Molecular FormulaC12H10O4S
  • Average mass250.270 Da
  • Monoisotopic mass250.029984 Da
  • ChemSpider ID60167

More details:

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

1,3-Benzenediol, 4,4'-thiobis- [ACD/Index Name]
2,2',4,4'-Tetrahydroxydiphenyl Sulfide
2,4-Dihydroxyphenyl sulfide
202-570-8 [EINECS]
4,4'-Sulfandiyldi(1,3-benzoldiol) [German] [ACD/IUPAC Name]
4,4'-Sulfanediyldi(1,3-benzenediol) [ACD/IUPAC Name]
4,4'-Sulfanediyldi(1,3-benzènediol) [French] [ACD/IUPAC Name]
4,4'-Sulfanediyldibenzene-1,3-diol
4,4'-Thiobis(resorcinol)
4,4'-thiodiresorcinol
More...

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

U2M09JWG5R [DBID]
NSC 59828 [DBID]
NSC59828 [DBID]
UNII:U2M09JWG5R [DBID]
ZINC00037290 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 532.4±25.0 °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: 258.0±21.9 °C
Index of Refraction: 1.804
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.04
ACD/KOC (pH 5.5): 242.14
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.82
ACD/KOC (pH 7.4): 206.40
Polar Surface Area: 106 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 106.3±5.0 dyne/cm
Molar Volume: 152.8±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-008 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):  848.6
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -18.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0916
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.1166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5864
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 21.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  3.83E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.097E+004
      Log Koc:  4.908 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+017  hours   (1.049E+016 days)
    Half-Life from Model Lake : 2.746E+018  hours   (1.144E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       2.96e-012       1.28         1000       
   Water     19.5            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 744 hr

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