ChemSpider 2D Image | N-(2-Bromo-4,5-dimethoxybenzyl)-2-(2-methoxyphenyl)ethanamine | C18H22BrNO3

N-(2-Bromo-4,5-dimethoxybenzyl)-2-(2-methoxyphenyl)ethanamine

  • Molecular FormulaC18H22BrNO3
  • Average mass380.276 Da
  • Monoisotopic mass379.078308 Da
  • ChemSpider ID1618132

More details:

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

(2-Bromo-4,5-dimethoxy-benzyl)-[2-(2-methoxy-phenyl)-ethyl]-amine
[(2-bromo-4,5-dimethoxyphenyl)methyl][2-(2-methoxyphenyl)ethyl]amine
Benzeneethanamine, N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methoxy- [ACD/Index Name]
N-(2-Brom-4,5-dimethoxybenzyl)-2-(2-methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(2-Bromo-4,5-dimethoxybenzyl)-2-(2-methoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(2-Bromo-4,5-diméthoxybenzyl)-2-(2-méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
(2-bromo-4,5-dimethoxybenzyl)[2-(2-methoxyphenyl)ethyl]amine
355817-05-9 [RN]
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine

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

AG-690/11822173 [DBID]
BAS 01313243 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 457.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.6±27.3 °C
    Index of Refraction: 1.563
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 3.08
    ACD/KOC (pH 5.5): 14.18
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 148.17
    ACD/KOC (pH 7.4): 682.43
    Polar Surface Area: 40 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 296.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  12.33
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0604
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9980  (months      )
   Biowin4 (Primary Survey Model) :   3.3517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6330
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  6.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4725 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+005
      Log Koc:  5.038 

 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 = 2.478 (BCF = 300.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.594E+007  hours   (3.998E+006 days)
    Half-Life from Model Lake : 1.047E+009  hours   (4.361E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       8.96e-005       2.03         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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