ChemSpider 2D Image | 2-(2-Bromo-6-methoxy-4-{[(4-pyridinylmethyl)amino]methyl}phenoxy)acetamide | C16H18BrN3O3

2-(2-Bromo-6-methoxy-4-{[(4-pyridinylmethyl)amino]methyl}phenoxy)acetamide

  • Molecular FormulaC16H18BrN3O3
  • Average mass380.236 Da
  • Monoisotopic mass379.053131 Da
  • ChemSpider ID3905889

More details:

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

2-(2-Brom-6-methoxy-4-{[(4-pyridinylmethyl)amino]methyl}phenoxy)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-6-methoxy-4-{[(4-pyridinylmethyl)amino]methyl}phenoxy)acetamide [ACD/IUPAC Name]
2-(2-Bromo-6-méthoxy-4-{[(4-pyridinylméthyl)amino]méthyl}phénoxy)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-bromo-6-methoxy-4-[[(4-pyridinylmethyl)amino]methyl]phenoxy]- [ACD/Index Name]
2-(2-bromo-6-methoxy-4-{[(pyridin-4-ylmethyl)amino]methyl}phenoxy)acetamide
2-(2-Bromo-6-methoxy-4-{[(pyridin-4-ylmethyl)-amino]-methyl}-phenoxy)-acetamide
2-[2-BROMO-6-METHOXY-4-({[(PYRIDIN-4-YL)METHYL]AMINO}METHYL)PHENOXY]ACETAMIDE
2-[2-bromo-6-methoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide
880806-87-1 [RN]
AC1NG4P3
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 564.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.4±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.30
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.73
    ACD/KOC (pH 7.4): 118.06
    Polar Surface Area: 86 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 266.5±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  1.94e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62521 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.404E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -17.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8627  (months      )
   Biowin4 (Primary Survey Model) :   3.5298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8018
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 17.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  1.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4909 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.506E+004
      Log Koc:  4.178 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.36E+015  hours   (2.233E+014 days)
    Half-Life from Model Lake : 5.847E+016  hours   (2.436E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.03e-010       2.18         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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