ChemSpider 2D Image | 3-(3-Chlorophenyl)-6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole | C11H10ClN3S

3-(3-Chlorophenyl)-6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole

  • Molecular FormulaC11H10ClN3S
  • Average mass251.735 Da
  • Monoisotopic mass251.028397 Da
  • ChemSpider ID2682633

More details:

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

3-(3-Chlorophenyl)-6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole [ACD/IUPAC Name]
3-(3-Chlorophényl)-6-méthyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole [French] [ACD/IUPAC Name]
3-(3-Chlorphenyl)-6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol [German] [ACD/IUPAC Name]
Thiazolo[2,3-c]-1,2,4-triazole, 3-(3-chlorophenyl)-5,6-dihydro-6-methyl- [ACD/Index Name]
3-(3-chlorophenyl)-6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
3-(3-chlorophenyl)-6-methyl-5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazole
3-(3-chlorophenyl)-6-methyl-5H,6H-1,3-thiazolidino[2,3-c]1,2,4-triazole
633280-37-2 [RN]
MFCD03820665

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

A3266/0138863 [DBID]
MLS000115955 [DBID]
SMR000092956 [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: 445.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±29.3 °C
    Index of Refraction: 1.746
    Molar Refractivity: 67.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.81
    ACD/KOC (pH 5.5): 1630.51
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.83
    ACD/KOC (pH 7.4): 1630.67
    Polar Surface Area: 56 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 167.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.57E-005 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):  17.96
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.283E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -5.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1080
 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):  0.00476 Pa (3.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00063 
       Octanol/air (Koa) model:  0.00083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.0623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2973 E-12 cm3/molecule-sec
      Half-Life =     0.699 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.94E+004  hours   (1225 days)
    Half-Life from Model Lake : 3.208E+005  hours   (1.337E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.166           16.8         1000       
   Water     13.2            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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