ChemSpider 2D Image | N'-({2-[(2,4-Dichlorobenzyl)oxy]-1-naphthyl}methyl)-N,N-dimethyl-1,2-ethanediamine | C22H24Cl2N2O

N'-({2-[(2,4-Dichlorobenzyl)oxy]-1-naphthyl}methyl)-N,N-dimethyl-1,2-ethanediamine

  • Molecular FormulaC22H24Cl2N2O
  • Average mass403.345 Da
  • Monoisotopic mass402.126556 Da
  • ChemSpider ID3907602

More details:

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

1,2-Ethanediamine, N2-[[2-[(2,4-dichlorophenyl)methoxy]-1-naphthalenyl]methyl]-N1,N1-dimethyl- [ACD/Index Name]
N'-({2-[(2,4-Dichlorbenzyl)oxy]-1-naphthyl}methyl)-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-({2-[(2,4-Dichlorobenzyl)oxy]-1-naphthyl}methyl)-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-({2-[(2,4-Dichlorobenzyl)oxy]-1-naphtyl}méthyl)-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.3±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 6.02
ACD/KOC (pH 5.5): 12.45
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 142.10
ACD/KOC (pH 7.4): 294.01
Polar Surface Area: 25 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 330.6±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.614
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -11.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2712
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6061  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2696
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6687
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 16.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  8.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.5359 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.066 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.967E+006
      Log Koc:  6.294 

 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 = 3.524 (BCF = 3344)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.203E+009  hours   (2.168E+008 days)
    Half-Life from Model Lake : 5.676E+010  hours   (2.365E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       8.81e-006       0.902        1000       
   Water     1.99            4.32e+003    1000       
   Soil      71.1            8.64e+003    1000       
   Sediment  26.9            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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