ChemSpider 2D Image | 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-(2-bromoacetoxy)ethyl]-4-methyl-1,3-thiazol-3-ium | C14H18BrN4O2S

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-(2-bromoacetoxy)ethyl]-4-methyl-1,3-thiazol-3-ium

  • Molecular FormulaC14H18BrN4O2S
  • Average mass386.287 Da
  • Monoisotopic mass385.032837 Da
  • ChemSpider ID2340235
  • Charge - Charge


More details:






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

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-(2-bromacetoxy)ethyl]-4-methyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-(2-bromoacetoxy)ethyl]-4-methyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
3-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-5-[2-(2-bromoacétoxy)éthyl]-4-méthyl-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-[(2-bromoacetyl)oxy]ethyl]-4-methyl- [ACD/Index Name]
117826-71-8 [RN]
Bracthiamine
O-Bromoacetylthiamine
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-((bromoacetyl)oxy)ethyl)-4-methyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 110 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.18E-008 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):  40.78
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1360.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.0467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0777
 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):  1.22E-005 Pa (9.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  1.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8234 E-12 cm3/molecule-sec
      Half-Life =     1.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1443
      Log Koc:  3.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.295E+001  L/mol-sec
  Kb Half-Life at pH 8:      14.863  hours  
  Kb Half-Life at pH 7:       6.193  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.067 (BCF = 11.68)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.862E+012  hours   (7.758E+010 days)
    Half-Life from Model Lake : 2.031E+013  hours   (8.464E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       5.38e-008       37.6         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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