ChemSpider 2D Image | 1,2-Dimethyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amine | C17H19N3

1,2-Dimethyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amine

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID645046

More details:

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

(1,2-Dimethyl-1H-benzoimidazol-5-yl)-(4-methyl-benzyl)-amine
1,2-Dimethyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
1,2-Dimethyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amine [ACD/IUPAC Name]
1,2-Diméthyl-N-(4-méthylbenzyl)-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine, 1,2-dimethyl-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
1,2-dimethyl-N-[(4-methylphenyl)methyl]benzimidazol-5-amine
381201-67-8 [RN]

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

BAS 02255549 [DBID]
ZINC00170069 [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: 470.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.1±23.2 °C
    Index of Refraction: 1.611
    Molar Refractivity: 82.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 17.75
    ACD/KOC (pH 5.5): 95.31
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 458.08
    ACD/KOC (pH 7.4): 2459.94
    Polar Surface Area: 30 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 238.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  8.809
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.747E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  8E-005 Pa (6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.0817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2957 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.521E+004
      Log Koc:  4.655 

 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 = 2.314 (BCF = 206.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+006  hours   (6.657E+004 days)
    Half-Life from Model Lake : 1.743E+007  hours   (7.262E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00974         1.19         1000       
   Water     12.2            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  2.34            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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