ChemSpider 2D Image | 5-Chloro-3-phenyl-1,2,4-thiadiazole | C8H5ClN2S

5-Chloro-3-phenyl-1,2,4-thiadiazole

  • Molecular FormulaC8H5ClN2S
  • Average mass196.657 Da
  • Monoisotopic mass195.986191 Da
  • ChemSpider ID29916

More details:

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

1,2,4-Thiadiazole, 5-chloro-3-phenyl- [ACD/Index Name]
24255-23-0 [RN]
5-Chlor-3-phenyl-1,2,4-thiadiazol [German] [ACD/IUPAC Name]
5-Chloro-3-phenyl-1,2,4-thiadiazole [ACD/IUPAC Name]
5-Chloro-3-phényl-1,2,4-thiadiazole [French] [ACD/IUPAC Name]
[24255-23-0] [RN]
1,2,4-Thiadiazole,5-chloro-3-phenyl-
5-Chloro-3-phenyl-[1,2,4]thiadiazole
5-chloro-3-phenyl-1,2,4-thiadiazole (en)
95%
More...

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

NSC518113 [DBID]
ZINC01604615 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 329.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 153.1±23.2 °C
Index of Refraction: 1.623
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.00
ACD/KOC (pH 5.5): 779.77
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.00
ACD/KOC (pH 7.4): 779.77
Polar Surface Area: 54 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 142.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000751 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):  284.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.924E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5996
   Biowin2 (Non-Linear Model)     :   0.4999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1748
 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):  0.1 Pa (0.000751 mm Hg)
  Log Koa (Koawin est  ): 6.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  2.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.000181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1957 E-12 cm3/molecule-sec
      Half-Life =     3.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.9
      Log Koc:  2.774 

 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 = 1.288 (BCF = 19.39)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      814.4  hours   (33.93 days)
    Half-Life from Model Lake :       9001  hours   (375.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            80.3         1000       
   Water     21.2            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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