ChemSpider 2D Image | N-(3-Bromo-4,5-diethoxybenzyl)-2-(4-methoxyphenyl)ethanamine | C20H26BrNO3

N-(3-Bromo-4,5-diethoxybenzyl)-2-(4-methoxyphenyl)ethanamine

  • Molecular FormulaC20H26BrNO3
  • Average mass408.329 Da
  • Monoisotopic mass407.109589 Da
  • ChemSpider ID3906215

More details:

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

Benzeneethanamine, N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-methoxy- [ACD/Index Name]
N-(3-Brom-4,5-diethoxybenzyl)-2-(4-methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(3-Bromo-4,5-diethoxybenzyl)-2-(4-methoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(3-Bromo-4,5-diéthoxybenzyl)-2-(4-méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.7±27.3 °C
Index of Refraction: 1.553
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 17.56
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 181.34
ACD/KOC (pH 7.4): 623.54
Polar Surface Area: 40 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 329.5±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  1.199
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.185E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9360  (months      )
   Biowin4 (Primary Survey Model) :   3.3112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3705
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6850
 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):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9906 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.64E+005
      Log Koc:  5.561 

 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 = 3.234 (BCF = 1716)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.661E+007  hours   (2.359E+006 days)
    Half-Life from Model Lake : 6.175E+008  hours   (2.573E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000273        1.69         1000       
   Water     5.73            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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