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ChemSpider 2D Image | 2-Bromo-N-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}acetamide | C10H13BrN2O3

2-Bromo-N-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}acetamide

  • Molecular FormulaC10H13BrN2O3
  • Average mass289.126 Da
  • Monoisotopic mass288.010956 Da
  • ChemSpider ID168282

More details:






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

2-Brom-N-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}acetamide [ACD/IUPAC Name]
2-Bromo-N-{[3-hydroxy-5-(hydroxyméthyl)-2-méthyl-4-pyridinyl]méthyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]- [ACD/Index Name]
2-bromo-n-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}acetamide
54522-09-7 [RN]
Acetamide, 2-bromo-N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)-
bromoacetylpyridoxamine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.4±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.03
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.29
Polar Surface Area: 82 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 179.6±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-009 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):  1405
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4054e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -19.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9485
   Biowin2 (Non-Linear Model)     :   0.1320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2549
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0260
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  1.88E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6798 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.3
      Log Koc:  2.208 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.162E+017  hours   (2.984E+016 days)
    Half-Life from Model Lake : 7.813E+018  hours   (3.256E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.47e-012       7            1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr




                    

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