ChemSpider 2D Image | 2-Acetylamino-5-bromo-3-methylpyridine | C8H9BrN2O

2-Acetylamino-5-bromo-3-methylpyridine

  • Molecular FormulaC8H9BrN2O
  • Average mass229.074 Da
  • Monoisotopic mass227.989822 Da
  • ChemSpider ID789119

More details:

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

142404-81-7 [RN]
2-Acetylamino-5-bromo-3-methylpyridine
acetamide, N-(5-bromo-3-methyl-2-pyridinyl)- [ACD/Index Name]
MFCD01928227 [MDL number]
N-(5-Brom-3-methyl-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Bromo-3-méthyl-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
N-(5-Bromo-3-methyl-2-pyridinyl)acetylamide
N-(5-Bromo-3-methylpyridin-2-yl)acetamide
[142404-81-7] [RN]
2-(7-Amino-2-oxo-2H-chromen-4-yl)acetic acid
More...

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

643505_ALDRICH [DBID]
AJ-333/13050139 [DBID]
ZINC00481320 [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: 357.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±27.9 °C
Index of Refraction: 1.606
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.09
ACD/KOC (pH 5.5): 359.27
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.10
ACD/KOC (pH 7.4): 359.46
Polar Surface Area: 42 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 148.2±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  2182
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1661e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.4276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2137  (months      )
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2671
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 11.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5561 E-12 cm3/molecule-sec
      Half-Life =    19.235 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.009 

 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 = 0.336 (BCF = 2.169)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+008  hours   (1.04E+007 days)
    Half-Life from Model Lake : 2.723E+009  hours   (1.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.46e-005       462          1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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