ChemSpider 2D Image | N-(2,4-Dimethoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine | C15H21N3O2

N-(2,4-Dimethoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID2404435

More details:

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

[(2,4-dimethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
1H-Imidazole-1-propanamine, N-[(2,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
626209-25-4 [RN]
N-(2,4-Dimethoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine [ACD/IUPAC Name]
N-(2,4-Diméthoxybenzyl)-3-(1H-imidazol-1-yl)-1-propanamine [French] [ACD/IUPAC Name]
(2,4-Dimethoxy-benzyl)-(3-imidazol-1-yl-propyl)-amine
AC1MK76Y
AGN-PC-0KPW7T
CTK6J9536
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05438500 [DBID]
MFCD03724741 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 463.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.4±27.3 °C
Index of Refraction: 1.549
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.48
Polar Surface Area: 48 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 248.6±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  1396
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  704.83 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 :   9.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0341
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4594
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7083
 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):  0.000305 Pa (2.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00983 
       Octanol/air (Koa) model:  0.188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.262 
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.5913 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.871 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2242
      Log Koc:  3.351 

 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 = 1.189 (BCF = 15.43)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+008  hours   (4.493E+006 days)
    Half-Life from Model Lake : 1.176E+009  hours   (4.901E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000109        0.896        1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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