ChemSpider 2D Image | Pyrithioxin | C16H20N2O4S2

Pyrithioxin

  • Molecular FormulaC16H20N2O4S2
  • Average mass368.471 Da
  • Monoisotopic mass368.086456 Da
  • ChemSpider ID13561

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

214-150-1 [EINECS]
233-178-5 [EINECS]
3,3'-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol]
4-Pyridinemethanol, 3,3'-[dithiobis(methylene)]bis[5-hydroxy-6-methyl- [ACD/Index Name]
5,5'-(Disulfandiyldimethylen)bis[4-(hydroxymethyl)-2-methyl-3-pyridinol] [German] [ACD/IUPAC Name]
5,5'-(Disulfanediyldiméthylène)bis[4-(hydroxyméthyl)-2-méthyl-3-pyridinol] [French] [ACD/IUPAC Name]
5,5'-[Disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methyl-3-pyridinol] [ACD/IUPAC Name]
5,5'-[Disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]
Bis(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl) Disulfide
Bis(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl)disulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS001610 [DBID]
AIDS-001610 [DBID]
D02160 [DBID]
NSC526973 [DBID]
P7171_SIGMA [DBID]
ZINC01606731 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 742.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.0±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.48
ACD/KOC (pH 5.5): 110.27
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.97
ACD/KOC (pH 7.4): 120.05
Polar Surface Area: 157 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 254.4±3.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-015  (Modified Grain method)
    MP  (exp database):  219 deg C
    Subcooled liquid VP: 2.48E-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):  198.9
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.119E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -22.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.4273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.4799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1237
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5814
 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):  3.31E-011 Pa (2.48E-013 mm Hg)
  Log Koa (Koawin est  ): 24.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+004 
       Octanol/air (Koa) model:  8.61E+011 
   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 = 293.8790 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.205 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4943
      Log Koc:  3.694 

 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 = -0.105 (BCF = 0.7861)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.862E+021  hours   (1.609E+020 days)
    Half-Life from Model Lake : 4.213E+022  hours   (1.755E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       6.86e-012       0.874        1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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