ChemSpider 2D Image | 2-(4-Bromo-3,5-dimethoxyphenyl)ethanamine | C10H14BrNO2

2-(4-Bromo-3,5-dimethoxyphenyl)ethanamine

  • Molecular FormulaC10H14BrNO2
  • Average mass260.128 Da
  • Monoisotopic mass259.020782 Da
  • ChemSpider ID10438341

More details:






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

2-(4-Brom-3,5-dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Bromo-3,5-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Bromo-3,5-diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 4-bromo-3,5-dimethoxy- [ACD/Index Name]
2-(4-bromo-3,5-dimethoxyphenyl)ethan-1-amine
64778-73-0 [RN]
MFCD08448896

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

Density: 1.4±0.1 g/cm3
Boiling Point: 344.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.1±26.5 °C
Index of Refraction: 1.548
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.92
Polar Surface Area: 44 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 190.1±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) =  2.39
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00016  (Modified Grain method)
    Subcooled liquid VP: 0.000828 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):  3907
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  816.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9857
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5397
   Biowin6 (MITI Non-Linear Model):   0.3689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9236
 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):  0.11 Pa (0.000828 mm Hg)
  Log Koa (Koawin est  ): 9.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-005 
       Octanol/air (Koa) model:  0.000569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000981 
       Mackay model           :  0.00217 
       Octanol/air (Koa) model:  0.0435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3961 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.6
      Log Koc:  2.788 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.893E+004  hours   (788.6 days)
    Half-Life from Model Lake : 2.066E+005  hours   (8608 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0652          1.26         1000       
   Water     29.3            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 866 hr




                    

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