PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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

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




                    

Click to predict properties on the Chemicalize site






Advertisement