ChemSpider 2D Image | 1-(4-Methylbenzyl)-1H-benzimidazol-2-amine | C15H15N3

1-(4-Methylbenzyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID757571

More details:






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

1-(4-Methylbenzyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-amine
1H-Benzimidazol-2-amine, 1-[(4-methylphenyl)methyl]- [ACD/Index Name]
37743-74-1 [RN]
1-(4-Methylbenzyl)-1H-benzo[d]imidazol-2-amine
1-(4-methylbenzyl)-1h-benzo[d]imidazol-2-ylamine
1-(4-methyl-benzyl)-1h-benzo[d]imidazol-2-ylamine
1-(4-Methylbenzyl)-1H-benzoimidazol-2-ylamine
More...

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

BAS 00619503 [DBID]
Enamine_000687 [DBID]
EU-0038896 [DBID]
ZINC00432105 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±29.6 °C
Index of Refraction: 1.648
Molar Refractivity: 72.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 9.60
ACD/KOC (pH 5.5): 89.95
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 90.18
ACD/KOC (pH 7.4): 844.61
Polar Surface Area: 44 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 200.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 6.85E-007 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):  20.01
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.985 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 :   2.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4555
   Biowin2 (Non-Linear Model)     :   0.1557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1000
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5843
 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):  9.13E-005 Pa (6.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2715 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.014E+004
      Log Koc:  4.304 

 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 = 2.133 (BCF = 135.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.666E+006  hours   (1.528E+005 days)
    Half-Life from Model Lake :     4E+007  hours   (1.667E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00427         1.24         1000       
   Water     11.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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