ChemSpider 2D Image | N-(3,5-Dichloro-2-methoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine | C14H17Cl2N3O

N-(3,5-Dichloro-2-methoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine

  • Molecular FormulaC14H17Cl2N3O
  • Average mass314.210 Da
  • Monoisotopic mass313.074860 Da
  • ChemSpider ID11869111

More details:

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

1H-Imidazole-1-propanamine, N-[(3,5-dichloro-2-methoxyphenyl)methyl]- [ACD/Index Name]
N-(3,5-Dichlor-2-methoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
N-(3,5-Dichloro-2-methoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine [ACD/IUPAC Name]
N-(3,5-Dichloro-2-méthoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine [French] [ACD/IUPAC Name]
(3,5-Dichloro-2-methoxy-benzyl)-(3-imidazol-1-yl-propyl)-amine
940198-45-8 [RN]
N-(3,5-dichloro-2-methoxybenzyl)-3-(1H-imidazol-1-yl)propan-1-amine
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 82.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 35.97
    ACD/KOC (pH 7.4): 238.67
    Polar Surface Area: 39 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 245.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  77.18
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.636 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 :   8.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -8.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5189
   Biowin2 (Non-Linear Model)     :   0.1066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0579  (months      )
   Biowin4 (Primary Survey Model) :   3.1841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0992
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8357 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8434
      Log Koc:  3.926 

 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 = 2.119 (BCF = 131.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+007  hours   (5.173E+005 days)
    Half-Life from Model Lake : 1.354E+008  hours   (5.643E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.000792        2.07         1000       
   Water     9.01            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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