ChemSpider 2D Image | 1-[4-(2-METHYLIMIDAZOL-1-YL)PHENYL]METHANAMINE | C11H13N3

1-[4-(2-METHYLIMIDAZOL-1-YL)PHENYL]METHANAMINE

  • Molecular FormulaC11H13N3
  • Average mass187.241 Da
  • Monoisotopic mass187.110947 Da
  • ChemSpider ID4095292

More details:

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

(4-(2-Methyl-1H-imidazol-1-yl)phenyl)methanamine
1-[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanamin [German] [ACD/IUPAC Name]
1-[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanamine [ACD/IUPAC Name]
1-[4-(2-Méthyl-1H-imidazol-1-yl)phényl]méthanamine [French] [ACD/IUPAC Name]
1-[4-(2-METHYLIMIDAZOL-1-YL)PHENYL]METHANAMINE
883291-45-0 [RN]
Benzenemethanamine, 4-(2-methyl-1H-imidazol-1-yl)- [ACD/Index Name]
(S)-2-Methoxy-5-(piperidin-2-yl)pyridine
[4-(2-methyl-1H-imidazol-1-yl)benzyl]amine
[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine
More...

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

MFCD06617944 [DBID]
ZERO/006143 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 369.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.3±28.4 °C
    Index of Refraction: 1.610
    Molar Refractivity: 56.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -2.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.15
    Polar Surface Area: 44 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 164.0±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.78E-005 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):  3.008e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11140 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8669
   Biowin2 (Non-Linear Model)     :   0.8846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2234
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0617
 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):  0.00637 Pa (4.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  0.0989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9306 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1428
      Log Koc:  3.155 

 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 = 0.414 (BCF = 2.592)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.685E+008  hours   (1.952E+007 days)
    Half-Life from Model Lake : 5.111E+009  hours   (2.13E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.03e-005       2.01         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement