ChemSpider 2D Image | N-{3-Bromo-4-[(4-chlorobenzyl)oxy]-5-methoxybenzyl}-4-methoxyaniline | C22H21BrClNO3

N-{3-Bromo-4-[(4-chlorobenzyl)oxy]-5-methoxybenzyl}-4-methoxyaniline

  • Molecular FormulaC22H21BrClNO3
  • Average mass462.764 Da
  • Monoisotopic mass461.039337 Da
  • ChemSpider ID3490251

More details:

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

Benzenemethanamine, 3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxy-N-(4-methoxyphenyl)- [ACD/Index Name]
N-{3-Brom-4-[(4-chlorbenzyl)oxy]-5-methoxybenzyl}-4-methoxyanilin [German] [ACD/IUPAC Name]
N-{3-Bromo-4-[(4-chlorobenzyl)oxy]-5-methoxybenzyl}-4-methoxyaniline [ACD/IUPAC Name]
N-{3-Bromo-4-[(4-chlorobenzyl)oxy]-5-méthoxybenzyl}-4-méthoxyaniline [French] [ACD/IUPAC Name]
[3-Bromo-4-(4-chloro-benzyloxy)-5-methoxy-benzyl]-(4-methoxy-phenyl)-amine
737769-34-5 [RN]
N-({3-BROMO-4-[(4-CHLOROPHENYL)METHOXY]-5-METHOXYPHENYL}METHYL)-4-METHOXYANILINE
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 562.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.9±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8856.90
    ACD/KOC (pH 5.5): 22941.53
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9324.37
    ACD/KOC (pH 7.4): 24152.40
    Polar Surface Area: 40 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 330.4±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  0.00931
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021607 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.0818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0921
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4381
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  3.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7098 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.559E+005
      Log Koc:  5.659 

 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 = 3.919 (BCF = 8307)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.587E+008  hours   (3.161E+007 days)
    Half-Life from Model Lake : 8.277E+009  hours   (3.449E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.000132        3.07         1000       
   Water     1.2             4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  38.2            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

    Click to predict properties on the Chemicalize site


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