ChemSpider 2D Image | 2-(4-Bromo-2-{[(2-methyl-2-propanyl)amino]methyl}phenoxy)acetamide | C13H19BrN2O2

2-(4-Bromo-2-{[(2-methyl-2-propanyl)amino]methyl}phenoxy)acetamide

  • Molecular FormulaC13H19BrN2O2
  • Average mass315.206 Da
  • Monoisotopic mass314.062988 Da
  • ChemSpider ID4973962

More details:

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

2-(4-Brom-2-{[(2-methyl-2-propanyl)amino]methyl}phenoxy)acetamid [German] [ACD/IUPAC Name]
2-(4-Bromo-2-{[(2-methyl-2-propanyl)amino]methyl}phenoxy)acetamide [ACD/IUPAC Name]
2-(4-Bromo-2-{[(2-méthyl-2-propanyl)amino]méthyl}phénoxy)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-bromo-2-[[(1,1-dimethylethyl)amino]methyl]phenoxy]- [ACD/Index Name]
2-[4-Bromo-2-(tert-butylamino-methyl)-phenoxy]-acetamide
2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]acetamide
2-{4-bromo-2-[(tert-butylamino)methyl]phenoxy}acetamide
932953-98-5 [RN]
AC1O6C1Y
AGN-PC-0LTZXF
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 444.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.8±27.3 °C
    Index of Refraction: 1.550
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.94
    Polar Surface Area: 64 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 238.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 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):  96.27
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9901.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7991
   Biowin2 (Non-Linear Model)     :   0.7651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.4118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3835
   Biowin6 (MITI Non-Linear Model):   0.1166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2171
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9701 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2097
      Log Koc:  3.322 

 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 = 1.118 (BCF = 13.12)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+010  hours   (5.441E+008 days)
    Half-Life from Model Lake : 1.425E+011  hours   (5.936E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       6.79e-007       2.99         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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