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Search term: MF = 'C_{14}H_{13}BrN_{2}O_{2}'
ChemSpider 2D Image | N-Benzyl-2-[(2-bromo-3-pyridinyl)oxy]acetamide | C14H13BrN2O2

N-Benzyl-2-[(2-bromo-3-pyridinyl)oxy]acetamide

  • Molecular FormulaC14H13BrN2O2
  • Average mass321.169 Da
  • Monoisotopic mass320.016022 Da
  • ChemSpider ID9306163

More details:

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

596808-00-3 [RN]
Acetamide, 2-[(2-bromo-3-pyridinyl)oxy]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-[(2-brom-3-pyridinyl)oxy]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(2-bromo-3-pyridinyl)oxy]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[(2-bromo-3-pyridinyl)oxy]acétamide [French] [ACD/IUPAC Name]
N-Benzyl-2-[(2-bromopyridin-3-yl)oxy]acetamide
N-benzyl-2-((2-bromopyridin-3-yl)oxy)acetamide
N-benzyl-2-(2-bromopyridin-3-yl)oxyacetamide
N-Benzyl-2-(2-bromopyridin-3-yloxy)acetamide
N-Benzyl-2-(2-bromo-pyridin-3-yloxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD12028072 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.1±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.27
    ACD/KOC (pH 5.5): 692.77
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.27
    ACD/KOC (pH 7.4): 692.77
    Polar Surface Area: 51 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 222.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  75.72
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1912.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7999
   Biowin2 (Non-Linear Model)     :   0.8665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0489  (months      )
   Biowin4 (Primary Survey Model) :   3.4995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2713
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5607
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  52.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6171 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9236
      Log Koc:  3.965 

 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 = 1.180 (BCF = 15.14)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+010  hours   (1.379E+009 days)
    Half-Life from Model Lake : 3.611E+011  hours   (1.505E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       6.1e-007        13.1         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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