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Search term: 10351-06-1 (Found by approved synonym)
ChemSpider 2D Image | 2,3,5,6-Tetrachloro-4-pyridinethiol | C5HCl4NS

2,3,5,6-Tetrachloro-4-pyridinethiol

  • Molecular FormulaC5HCl4NS
  • Average mass248.945 Da
  • Monoisotopic mass246.858383 Da
  • ChemSpider ID2298717

More details:

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

10351-06-1 [RN]
2,3,5,6-Tetrachlor-4-pyridinthiol [German] [ACD/IUPAC Name]
2,3,5,6-Tetrachloro-4-mercaptopyridine
2,3,5,6-Tetrachloro-4-pyridinethiol [ACD/IUPAC Name]
2,3,5,6-Tétrachloro-4-pyridinethiol [French] [ACD/IUPAC Name]
2,3,5,6-Tetrachloropyridine-4-thiol
233-764-0 [EINECS]
4-Pyridinethiol, 2,3,5,6-tetrachloro- [ACD/Index Name]
[10351-06-1] [RN]
2,3,5,6-tetrachloro-1,4-dihydropyridine-4-thione
More...

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

JJDWPEXDAY [DBID]
ZINC02564033 [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: 324.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 149.8±26.5 °C
Index of Refraction: 1.649
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.95
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 52 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 143.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  6864
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9458.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3373
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9808  (months      )
   Biowin4 (Primary Survey Model) :   3.1294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9547
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 5.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  5.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  4.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8212 E-12 cm3/molecule-sec
      Half-Life =     1.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007157 E-17 cm3/molecule-sec
      Half-Life =   160.119 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.26
      Log Koc:  1.646 

 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 = 0.699 (BCF = 4.996)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        131  hours   (5.458 days)
    Half-Life from Model Lake :       1561  hours   (65.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            43.6         1000       
   Water     34.8            1.44e+003    1000       
   Soil      63.5            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 915 hr

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