ChemSpider 2D Image | 1-(2,5-Dibromophenyl)ethanamine | C8H9Br2N

1-(2,5-Dibromophenyl)ethanamine

  • Molecular FormulaC8H9Br2N
  • Average mass278.972 Da
  • Monoisotopic mass276.910156 Da
  • ChemSpider ID3580230

More details:

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

1-(2,5-Dibromophenyl)ethanamine [ACD/IUPAC Name]
1-(2,5-Dibromophényl)éthanamine [French] [ACD/IUPAC Name]
1-(2,5-Dibromphenyl)ethanamin [German] [ACD/IUPAC Name]
634149-48-7 [RN]
Benzenemethanamine, 2,5-dibromo-α-methyl- [ACD/Index Name]
1-(2,5-dibromophenyl)ethan-1-amine
1389352-53-7 [RN]
1390703-84-0 [RN]
MFCD05215268
MFCD22503430
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 305.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 138.2±23.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.70
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 7.47
    ACD/KOC (pH 7.4): 84.10
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 159.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.004 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):  268.3
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1124.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5479
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2643
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6806
 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):  0.533 Pa (0.004 mm Hg)
  Log Koa (Koawin est  ): 8.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E-006 
       Octanol/air (Koa) model:  8.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000203 
       Mackay model           :  0.00045 
       Octanol/air (Koa) model:  0.00689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0439 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1644
      Log Koc:  3.216 

 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 = 1.816 (BCF = 65.39)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7582  hours   (315.9 days)
    Half-Life from Model Lake : 8.286E+004  hours   (3452 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.21            6.41         1000       
   Water     17.2            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.726           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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