ChemSpider 2D Image | (2-(2-(4-chlorobenzyloxy)phenoxy)ethyl)-(2-(2,6-dimethoxyphenoxy)ethyl)amine | C25H28ClNO5

(2-(2-(4-chlorobenzyloxy)phenoxy)ethyl)-(2-(2,6-dimethoxyphenoxy)ethyl)amine

  • Molecular FormulaC25H28ClNO5
  • Average mass457.947 Da
  • Monoisotopic mass457.165588 Da
  • ChemSpider ID9758157

More details:

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

(2-(2-(4-chlorobenzyloxy)phenoxy)ethyl)-(2-(2,6-dimethoxyphenoxy)ethyl)amine
2-{2-[(4-Chlorbenzyl)oxy]phenoxy}-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamin [German] [ACD/IUPAC Name]
2-{2-[(4-Chlorobenzyl)oxy]phenoxy}-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine [ACD/IUPAC Name]
2-{2-[(4-Chlorobenzyl)oxy]phénoxy}-N-[2-(2,6-diméthoxyphénoxy)éthyl]éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]- [ACD/Index Name]
clopenphendioxan

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 31.93
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 412.75
ACD/KOC (pH 7.4): 1630.02
Polar Surface Area: 58 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 384.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.2E-009 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):  1.477
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-015  atm-m3/mole
   Group Method:   2.94E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.241E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1605
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7144  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5985
   Biowin6 (MITI Non-Linear Model):   0.1636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 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):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  3.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.1756 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.311 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.757E+007
      Log Koc:  7.440 

 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 = 2.872 (BCF = 744.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.262E+007  hours   (1.776E+006 days)
    Half-Life from Model Lake : 4.649E+008  hours   (1.937E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.005           0.744        1000       
   Water     4.85            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 5.71e+003 hr

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