ChemSpider 2D Image | 2-{2-[(Allylamino)methyl]-4-bromophenoxy}acetamide | C12H15BrN2O2

2-{2-[(Allylamino)methyl]-4-bromophenoxy}acetamide

  • Molecular FormulaC12H15BrN2O2
  • Average mass299.164 Da
  • Monoisotopic mass298.031677 Da
  • ChemSpider ID4974922

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

2-{2-[(Allylamino)methyl]-4-bromophenoxy}acetamide [ACD/IUPAC Name]
2-{2-[(Allylamino)méthyl]-4-bromophénoxy}acétamide [French] [ACD/IUPAC Name]
2-{2-[(Allylamino)methyl]-4-bromphenoxy}acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[4-bromo-2-[(2-propen-1-ylamino)methyl]phenoxy]- [ACD/Index Name]
2-(2-Allylaminomethyl-4-bromo-phenoxy)-acetamide
2-(4-BROMO-2-{[(PROP-2-EN-1-YL)AMINO]METHYL}PHENOXY)ACETAMIDE
2-[4-bromo-2-[(prop-2-enylamino)methyl]phenoxy]acetamide
2-{2-[(Allylamino)methyl]-4-bromophenoxy}
2-{4-bromo-2-[(prop-2-en-1-ylamino)methyl]phenoxy}acetamide
889949-45-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369841 [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: 457.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.5±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): -0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 1.53
    ACD/KOC (pH 7.4): 25.46
    Polar Surface Area: 64 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 216.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-008  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  330.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9907
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4304
   Biowin6 (MITI Non-Linear Model):   0.1818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1613
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  9.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4544 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1753
      Log Koc:  3.244 

 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 = 0.720 (BCF = 5.253)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+010  hours   (9.44E+008 days)
    Half-Life from Model Lake : 2.471E+011  hours   (1.03E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.29e-007       1.95         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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