ChemSpider 2D Image | 4-[(2-methylimidazol-1-yl)methyl]aniline | C11H13N3

4-[(2-methylimidazol-1-yl)methyl]aniline

  • Molecular FormulaC11H13N3
  • Average mass187.241 Da
  • Monoisotopic mass187.110947 Da
  • ChemSpider ID8165586

More details:

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

4-(2-Methylimidazol-1-ylmethyl)phenylamine
4-(2-Methyl-imidazol-1-ylmethyl)-phenylamine
4-[(2-Methyl-1H-imidazol-1-yl)methyl]anilin [German] [ACD/IUPAC Name]
4-[(2-Methyl-1H-imidazol-1-yl)methyl]aniline [ACD/IUPAC Name]
4-[(2-Méthyl-1H-imidazol-1-yl)méthyl]aniline [French] [ACD/IUPAC Name]
4-[(2-methylimidazol-1-yl)methyl]aniline
772311-98-5 [RN]
Benzenamine, 4-[(2-methyl-1H-imidazol-1-yl)methyl]- [ACD/Index Name]
[772311-98-5] [RN]
{4-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06797794 [DBID]
CCRIS 4693 [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: 372.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.1±20.9 °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: 0.36
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 30.18
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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1109
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2270.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -6.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.2729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3934
 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):  0.00489 Pa (3.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000613 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0700 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297
      Log Koc:  2.473 

 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 = 0.797 (BCF = 6.264)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.179E+005  hours   (1.325E+004 days)
    Half-Life from Model Lake : 3.468E+006  hours   (1.445E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0189          1.28         1000       
   Water     26              900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0939          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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