Found 18 results

Search term: MF = 'C_{3}H_{3}ClN_{2}S'
ChemSpider 2D Image | 5-Chloro-4-methyl-1,2,3-thiadiazole | C3H3ClN2S

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

  • Molecular FormulaC3H3ClN2S
  • Average mass134.587 Da
  • Monoisotopic mass133.970551 Da
  • ChemSpider ID1219919

More details:

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

1,2,3-Thiadiazole, 5-chloro-4-methyl- [ACD/Index Name]
53645-99-1 [RN]
5-Chlor-4-methyl-1,2,3-thiadiazol [German] [ACD/IUPAC Name]
5-Chloro-4-methyl-1,2,3-thiadiazole [ACD/IUPAC Name]
5-Chloro-4-méthyl-1,2,3-thiadiazole [French] [ACD/IUPAC Name]
(3-phenylphenyl)hydrazine hydrochloride
(3-phenylphenyl)hydrazine hydrochloride;[1,1'-Biphenyl]-3-ylhydrazine hydrochloride
[53645-99-1] [RN]
5-chloro-4-methylthiadiazole
chloromethylthiadiazole
More...

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

ZINC01391101 [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: 185.6±32.0 °C at 760 mmHg
    Vapour Pressure: 1.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.5±3.0 kJ/mol
    Flash Point: 66.0±25.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 30.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.28
    ACD/KOC (pH 5.5): 184.57
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.28
    ACD/KOC (pH 7.4): 184.57
    Polar Surface Area: 54 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 93.6±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0307  (Modified Grain method)
    Subcooled liquid VP: 0.0562 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):  6024
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.024E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -3.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5557
   Biowin2 (Non-Linear Model)     :   0.4156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3594
   Biowin6 (MITI Non-Linear Model):   0.2190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0620
 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):  7.49 Pa (0.0562 mm Hg)
  Log Koa (Koawin est  ): 4.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  9.68E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-005 
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  7.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8360 E-12 cm3/molecule-sec
      Half-Life =    12.794 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.04
      Log Koc:  1.416 

 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 = 0.351 (BCF = 2.243)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.02  hours   (2.042 days)
    Half-Life from Model Lake :        632  hours   (26.33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.45            307          1000       
   Water     42.7            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 616 hr

    Click to predict properties on the Chemicalize site


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