ChemSpider 2D Image | 5-(2-Bromoethyl)-4-methyl-1,3-thiazole | C6H8BrNS

5-(2-Bromoethyl)-4-methyl-1,3-thiazole

  • Molecular FormulaC6H8BrNS
  • Average mass206.103 Da
  • Monoisotopic mass204.956070 Da
  • ChemSpider ID176867

More details:

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

5-(2-Bromethyl)-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
5-(2-Bromoethyl)-4-methyl-1,3-thiazole [ACD/IUPAC Name]
5-(2-Bromoéthyl)-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 5-(2-bromoethyl)-4-methyl- [ACD/Index Name]
5-(2-bromoethyl)-4-methylThiazole
671-24-9 [RN]
MFCD21876637

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

Density: 1.5±0.1 g/cm3
Boiling Point: 249.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 104.5±23.2 °C
Index of Refraction: 1.582
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.09
ACD/KOC (pH 5.5): 425.47
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.24
ACD/KOC (pH 7.4): 427.39
Polar Surface Area: 41 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 134.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0122  (Modified Grain method)
    Subcooled liquid VP: 0.025 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):  130
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -4.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.0389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6322
 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):  3.33 Pa (0.025 mm Hg)
  Log Koa (Koawin est  ): 7.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-005 
       Mackay model           :  7.2E-005 
       Octanol/air (Koa) model:  0.00056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9782 E-12 cm3/molecule-sec
      Half-Life =     3.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 1.550 (BCF = 35.49)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1179  hours   (49.11 days)
    Half-Life from Model Lake : 1.298E+004  hours   (540.8 days)

 Removal In Wastewater Treatment:
    Total removal:               5.10  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            86.2         1000       
   Water     18.3            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement