ChemSpider 2D Image | 1-{3-Chloro-4-[(2-chlorobenzyl)oxy]-5-ethoxyphenyl}-N-(4-methylbenzyl)methanamine | C24H25Cl2NO2

1-{3-Chloro-4-[(2-chlorobenzyl)oxy]-5-ethoxyphenyl}-N-(4-methylbenzyl)methanamine

  • Molecular FormulaC24H25Cl2NO2
  • Average mass430.367 Da
  • Monoisotopic mass429.126221 Da
  • ChemSpider ID3911297

More details:

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

1-{3-Chlor-4-[(2-chlorbenzyl)oxy]-5-ethoxyphenyl}-N-(4-methylbenzyl)methanamin [German] [ACD/IUPAC Name]
1-{3-Chloro-4-[(2-chlorobenzyl)oxy]-5-ethoxyphenyl}-N-(4-methylbenzyl)methanamine [ACD/IUPAC Name]
1-{3-Chloro-4-[(2-chlorobenzyl)oxy]-5-éthoxyphényl}-N-(4-méthylbenzyl)méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxy-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
({3-CHLORO-4-[(2-CHLOROPHENYL)METHOXY]-5-ETHOXYPHENYL}METHYL)[(4-METHYLPHENYL)METHYL]AMINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 178.90
ACD/KOC (pH 5.5): 283.95
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 9087.58
ACD/KOC (pH 7.4): 14424.05
Polar Surface Area: 30 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 357.2±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.60  (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):  0.02468
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.2789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6682  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1258
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8368
 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  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  2.03E+003 
   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 = 132.7666 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 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    :  3.683E+006
      Log Koc:  6.566 

 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 = 4.631 (BCF = 4.274e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.937E+007  hours   (2.057E+006 days)
    Half-Life from Model Lake : 5.386E+008  hours   (2.244E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00137         1.93         1000       
   Water     0.704           4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  47.7            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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