ChemSpider 2D Image | 2-Chloro-5-(1H-imidazol-1-ylmethyl)-1,3-thiazole | C7H6ClN3S

2-Chloro-5-(1H-imidazol-1-ylmethyl)-1,3-thiazole

  • Molecular FormulaC7H6ClN3S
  • Average mass199.661 Da
  • Monoisotopic mass198.997101 Da
  • ChemSpider ID1228694

More details:

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

2-Chlor-5-(1H-imidazol-1-ylmethyl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-Chloro-5-(1H-imidazol-1-ylmethyl)-1,3-thiazole [ACD/IUPAC Name]
2-Chloro-5-(1H-imidazol-1-ylméthyl)-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-chloro-5-(1H-imidazol-1-ylmethyl)- [ACD/Index Name]
2-chloro-5-(imidazol-1-ylmethyl)-1,3-thiazole
2-chloro-5-[(1H-imidazol-1-yl)methyl]-1,3-thiazole
478081-28-6 [RN]
MFCD01871708 [MDL number]

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

ZINC01402622 [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: 403.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 197.9±26.5 °C
Index of Refraction: 1.719
Molar Refractivity: 52.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 77.70
Polar Surface Area: 59 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 132.2±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  934.3
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.049E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -6.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.1368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1015
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0448
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 8.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9497 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  582.8
      Log Koc:  2.766 

 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 = 0.808 (BCF = 6.424)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.426E+005  hours   (1.011E+004 days)
    Half-Life from Model Lake : 2.647E+006  hours   (1.103E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0307          6.76         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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