ChemSpider 2D Image | 5-[(2,6-dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol | C9H6Cl2N2S3

5-[(2,6-dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol

  • Molecular FormulaC9H6Cl2N2S3
  • Average mass309.258 Da
  • Monoisotopic mass307.907013 Da
  • ChemSpider ID1895253

More details:

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

1,3,4-Thiadiazole-2(3H)-thione, 5-[[(2,6-dichlorophenyl)methyl]thio]- [ACD/Index Name]
5-[(2,6-Dichlorbenzyl)sulfanyl]-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-[(2,6-Dichlorobenzyl)sulfanyl]-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
5-[(2,6-Dichlorobenzyl)sulfanyl]-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-[(2,6-dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol
210285-94-2 [RN]
5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
MFCD00833132 [MDL number]

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

ZINC03426814 [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: 417.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.5±31.5 °C
Index of Refraction: 1.767
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 149.12
ACD/KOC (pH 5.5): 949.86
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 6.83
ACD/KOC (pH 7.4): 43.49
Polar Surface Area: 107 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 186.3±7.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-010  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  6.824
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.995E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2355
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1026  (months      )
   Biowin4 (Primary Survey Model) :   3.0709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2266
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2621
 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):  7.53E-006 Pa (5.65E-008 mm Hg)
  Log Koa (Koawin est  ): 10.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.00331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8607 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3969
      Log Koc:  3.599 

 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 = 2.186 (BCF = 153.5)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+005  hours   (4206 days)
    Half-Life from Model Lake : 1.101E+006  hours   (4.589E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0728          3.43         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  2.05            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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