ChemSpider 2D Image | 1-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxyphenyl}-N-(3-pyridinylmethyl)methanamine | C22H22Cl2N2O2

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

  • Molecular FormulaC22H22Cl2N2O2
  • Average mass417.328 Da
  • Monoisotopic mass416.105835 Da
  • ChemSpider ID2413701

More details:

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

1-{3-Chlor-4-[(4-chlorbenzyl)oxy]-5-ethoxyphenyl}-N-(3-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxyphenyl}-N-(3-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-éthoxyphényl}-N-(3-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
3-Pyridinemethanamine, N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]- [ACD/Index Name]
({3-CHLORO-4-[(4-CHLOROPHENYL)METHOXY]-5-ETHOXYPHENYL}METHYL)(PYRIDIN-3-YLMETHYL)AMINE
({3-CHLORO-4-[(4-CHLOROPHENYL)METHOXY]-5-ETHOXYPHENYL}METHYL)[(PYRIDIN-3-YL)METHYL]AMINE
[3-Chloro-4-(4-chloro-benzyloxy)-5-ethoxy-benzyl]-pyridin-3-ylmethyl-amine
1-{3-chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxyphenyl}-N-(pyridin-3-ylmethyl)methanamine

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

BAS 12420863 [DBID]

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: 1.600
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 120.03
ACD/KOC (pH 5.5): 441.61
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2130.82
ACD/KOC (pH 7.4): 7839.46
Polar Surface Area: 43 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 334.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  36.34
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.793E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -11.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4471
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5577  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1619
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1760
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3484 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.228E+006
      Log Koc:  6.348 

 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 = 3.020 (BCF = 1047)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+010  hours   (1.707E+009 days)
    Half-Life from Model Lake : 4.469E+011  hours   (1.862E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       2.2e-006        2.02         1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.09e+003 hr

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