ChemSpider 2D Image | 2-amino-5-(4-chlorobenzylthio)-1,3,4-thiadiazole | C9H8ClN3S2

2-amino-5-(4-chlorobenzylthio)-1,3,4-thiadiazole

  • Molecular FormulaC9H8ClN3S2
  • Average mass257.763 Da
  • Monoisotopic mass256.984802 Da
  • ChemSpider ID312446

More details:

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

1,3,4-Thiadiazol-2-amine, 5-[[(4-chlorophenyl)methyl]thio]- [ACD/Index Name]
2-amino-5-(4-chlorobenzylthio)-1,3,4-thiadiazole
5-((4-chlorobenzyl)thio)-1,3,4-thiadiazol-2-amine
5-[(4-Chlorbenzyl)sulfanyl]-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-amine
5-[[(4-Chlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-amine
72836-33-0 [RN]
1,3,4-thiadiazol-2-amine, 5-[[(4-chlorophenyl)methyl]thio]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31687046 [DBID]
BAS 01127326 [DBID]
MLS000526766 [DBID]
NSC523933 [DBID]
SMR000117240 [DBID]
ZINC00036129 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 443.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.2±29.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 66.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.21
    ACD/KOC (pH 5.5): 947.96
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.35
    ACD/KOC (pH 7.4): 949.22
    Polar Surface Area: 105 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 79.4±5.0 dyne/cm
    Molar Volume: 171.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.74E-006 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):  120.6
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2087
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2290
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2331
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 13.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  2.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6563 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.6
      Log Koc:  2.730 

 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 = 1.328 (BCF = 21.28)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.781E+008  hours   (4.076E+007 days)
    Half-Life from Model Lake : 1.067E+010  hours   (4.446E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       1.07e-005       26.6         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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