ChemSpider 2D Image | N-(3-Bromo-5-ethoxy-4-methoxybenzyl)-2-(4-methoxyphenyl)ethanamine | C19H24BrNO3

N-(3-Bromo-5-ethoxy-4-methoxybenzyl)-2-(4-methoxyphenyl)ethanamine

  • Molecular FormulaC19H24BrNO3
  • Average mass394.303 Da
  • Monoisotopic mass393.093964 Da
  • ChemSpider ID3906250

More details:






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

Benzeneethanamine, N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-4-methoxy- [ACD/Index Name]
N-(3-Brom-5-ethoxy-4-methoxybenzyl)-2-(4-methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(3-Bromo-5-ethoxy-4-methoxybenzyl)-2-(4-methoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(3-Bromo-5-éthoxy-4-méthoxybenzyl)-2-(4-méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
[(3-BROMO-5-ETHOXY-4-METHOXYPHENYL)METHYL][2-(4-METHOXYPHENYL)ETHYL]AMINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 477.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.6±27.3 °C
Index of Refraction: 1.558
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 14.28
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 137.94
ACD/KOC (pH 7.4): 520.25
Polar Surface Area: 40 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 313.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 8.49E-007 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):  3.846
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0537
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9670  (months      )
   Biowin4 (Primary Survey Model) :   3.3314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3628
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6590
 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):  0.000113 Pa (8.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  15.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6468 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.974E+005
      Log Koc:  5.295 

 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 = 2.856 (BCF = 718.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.358E+007  hours   (3.066E+006 days)
    Half-Life from Model Lake : 8.027E+008  hours   (3.345E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000154        1.75         1000       
   Water     7.4             1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.64            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement