ChemSpider 2D Image | N-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxybenzyl}-2-phenylethanamine | C24H25Cl2NO2

N-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxybenzyl}-2-phenylethanamine

  • Molecular FormulaC24H25Cl2NO2
  • Average mass430.367 Da
  • Monoisotopic mass429.126221 Da
  • ChemSpider ID3903046

More details:

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

Benzeneethanamine, N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]- [ACD/Index Name]
N-{4-[(2,4-Dichlorbenzyl)oxy]-3-ethoxybenzyl}-2-phenylethanamin [German] [ACD/IUPAC Name]
N-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxybenzyl}-2-phenylethanamine [ACD/IUPAC Name]
N-{4-[(2,4-Dichlorobenzyl)oxy]-3-éthoxybenzyl}-2-phényléthanamine [French] [ACD/IUPAC Name]
[4-(2,4-Dichloro-benzyloxy)-3-ethoxy-benzyl]-phenethyl-amine
893594-22-4 [RN]
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-phenylethanamine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.8±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 120.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 38.55
    ACD/KOC (pH 5.5): 70.62
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 1060.97
    ACD/KOC (pH 7.4): 1943.69
    Polar Surface Area: 30 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 357.4±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.0427
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7782
   Biowin2 (Non-Linear Model)     :   0.7004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6903  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1096
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4307
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6315 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 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    :  4.109E+006
      Log Koc:  6.614 

 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 = 4.416 (BCF = 2.607e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.103E+007  hours   (1.71E+006 days)
    Half-Life from Model Lake : 4.476E+008  hours   (1.865E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00159         1.74         1000       
   Water     0.793           4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

    Click to predict properties on the Chemicalize site


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