ChemSpider 2D Image | 2-(5-Bromo-2-oxo-1(2H)-pyridinyl)-N-(1-methoxy-2-propanyl)acetamide | C11H15BrN2O3

2-(5-Bromo-2-oxo-1(2H)-pyridinyl)-N-(1-methoxy-2-propanyl)acetamide

  • Molecular FormulaC11H15BrN2O3
  • Average mass303.152 Da
  • Monoisotopic mass302.026611 Da
  • ChemSpider ID11072000

More details:

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

1(2H)-Pyridineacetamide, 5-bromo-N-(2-methoxy-1-methylethyl)-2-oxo- [ACD/Index Name]
2-(5-Brom-2-oxo-1(2H)-pyridinyl)-N-(1-methoxy-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(5-Bromo-2-oxo-1(2H)-pyridinyl)-N-(1-methoxy-2-propanyl)acetamide [ACD/IUPAC Name]
2-(5-Bromo-2-oxo-1(2H)-pyridinyl)-N-(1-méthoxy-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
2-(5-BROMO-2-OXOPYRIDIN-1-YL)-N-(1-METHOXYPROPAN-2-YL)ACETAMIDE
931085-26-6 [RN]
MFCD09356377

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

Density: 1.4±0.1 g/cm3
Boiling Point: 478.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.3±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.40
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.40
Polar Surface Area: 59 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 209.2±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-009  (Modified Grain method)
    Subcooled liquid VP: 4.64E-007 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):  1119
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6300
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8469  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2293
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6914
 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):  6.19E-005 Pa (4.64E-007 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5897 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113400 E-17 cm3/molecule-sec
      Half-Life =    10.106 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.73
      Log Koc:  1.631 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.439E+008  hours   (3.933E+007 days)
    Half-Life from Model Lake :  1.03E+010  hours   (4.29E+008 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       5.17e-005       3.63         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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