ChemSpider 2D Image | N-{3,5-Dichloro-2-[(4-methylbenzyl)oxy]benzyl}-3-(1H-imidazol-1-yl)-1-propanamine | C21H23Cl2N3O

N-{3,5-Dichloro-2-[(4-methylbenzyl)oxy]benzyl}-3-(1H-imidazol-1-yl)-1-propanamine

  • Molecular FormulaC21H23Cl2N3O
  • Average mass404.333 Da
  • Monoisotopic mass403.121826 Da
  • ChemSpider ID11869771

More details:

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

1H-Imidazole-1-propanamine, N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
N-{3,5-Dichlor-2-[(4-methylbenzyl)oxy]benzyl}-3-(1H-imidazol-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
N-{3,5-Dichloro-2-[(4-methylbenzyl)oxy]benzyl}-3-(1H-imidazol-1-yl)-1-propanamine [ACD/IUPAC Name]
N-{3,5-Dichloro-2-[(4-méthylbenzyl)oxy]benzyl}-3-(1H-imidazol-1-yl)-1-propanamine [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: 572.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 493.47
ACD/KOC (pH 7.4): 1579.53
Polar Surface Area: 39 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 329.5±7.0 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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-011  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  0.26
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.607E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -9.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.0558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7839  (months      )
   Biowin4 (Primary Survey Model) :   2.9856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0976
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7805
 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):  5.48E-007 Pa (4.11E-009 mm Hg)
  Log Koa (Koawin est  ): 15.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47 
       Octanol/air (Koa) model:  670 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0410 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.494E+005
      Log Koc:  5.740 

 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 = 3.855 (BCF = 7164)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+008  hours   (6.584E+006 days)
    Half-Life from Model Lake : 1.724E+009  hours   (7.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00502         1.9          1000       
   Water     2.75            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.3            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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