ChemSpider 2D Image | Methyl 2-bromothiazole-4-carboxylate | C5H4BrNO2S

Methyl 2-bromothiazole-4-carboxylate

  • Molecular FormulaC5H4BrNO2S
  • Average mass222.060 Da
  • Monoisotopic mass220.914597 Da
  • ChemSpider ID2043902

More details:

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

170235-26-4 [RN]
2-Bromo-1,3-thiazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-bromo-, methyl ester [ACD/Index Name]
Methyl 2-bromo-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Methyl 2-Bromo-5-Thiazole Carboxylate
Methyl 2-bromothiazole-4-carboxylate
Methyl-2-brom-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
[170235-26-4] [RN]
2-Bromo-1,3-thiazole-4-carboxylicacid methyl ester
2-Bromo-4-(methoxycarbonyl)-1,3-thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06659908 [DBID]
CCRIS 4693 [DBID]
ZINC04198773 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 263.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 113.0±19.8 °C
    Index of Refraction: 1.583
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.84
    ACD/KOC (pH 5.5): 216.28
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.84
    ACD/KOC (pH 7.4): 216.28
    Polar Surface Area: 67 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 126.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00511  (Modified Grain method)
    Subcooled liquid VP: 0.0139 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):  1144
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5025.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -6.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7057
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5707
   Biowin6 (MITI Non-Linear Model):   0.5506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8329
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 8.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3063 E-12 cm3/molecule-sec
      Half-Life =    34.914 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.08
      Log Koc:  1.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.623 (BCF = 4.198)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.876E+004  hours   (3698 days)
    Half-Life from Model Lake : 9.684E+005  hours   (4.035E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.103           838          1000       
   Water     28.7            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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