ChemSpider 2D Image | 2-Acetamido-5-bromopyridine | C7H7BrN2O

2-Acetamido-5-bromopyridine

  • Molecular FormulaC7H7BrN2O
  • Average mass215.047 Da
  • Monoisotopic mass213.974167 Da
  • ChemSpider ID258677

More details:

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

2-Acetamido-5-bromopyridine
2-Acetylamino-5-bromopyridine
7169-97-3 [RN]
Acetamide, N-(5-bromo-2-pyridinyl)- [ACD/Index Name]
MFCD00468968 [MDL number]
N-(5-Brom-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Bromo-2-pyridinyl)acetamide [ACD/IUPAC Name]
N-(5-Bromo-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
N-(5-bromopyridin-2-yl)acetamide
[7169-97-3] [RN]
More...

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

646407_ALDRICH [DBID]
652970_ALDRICH [DBID]
AH-357/03400013 [DBID]
CCRIS 4693 [DBID]
NSC159406 [DBID]
ZINC00343408 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 372.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.9±23.7 °C
Index of Refraction: 1.619
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.94
ACD/KOC (pH 5.5): 205.41
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.95
ACD/KOC (pH 7.4): 205.46
Polar Surface Area: 42 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 131.9±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000204 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):  2511
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6699e+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 :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5904
   Biowin2 (Non-Linear Model)     :   0.3386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3573
   Biowin6 (MITI Non-Linear Model):   0.2019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5434
 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):  0.0272 Pa (0.000204 mm Hg)
  Log Koa (Koawin est  ): 11.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.0428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00397 
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7773 E-12 cm3/molecule-sec
      Half-Life =    13.760 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.72
      Log Koc:  1.790 

 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 = 0.349 (BCF = 2.232)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+008  hours   (1.111E+007 days)
    Half-Life from Model Lake : 2.909E+009  hours   (1.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.87e-005       330          1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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