ChemSpider 2D Image | 1-(Mesitylmethyl)-1H-benzimidazole | C17H18N2

1-(Mesitylmethyl)-1H-benzimidazole

  • Molecular FormulaC17H18N2
  • Average mass250.338 Da
  • Monoisotopic mass250.147003 Da
  • ChemSpider ID829959

More details:

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

1-(Mesitylmethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(Mesitylmethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(Mésitylméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(2,4,6-trimethylphenyl)methyl]- [ACD/Index Name]
1H-Benzoimidazole, 1-(2,4,6-trimethylbenzyl)-
[(2,4,6-trimethylphenyl)methyl]benzimidazole
1-(2,4,6-trimethylbenzyl)-1H-benzimidazole
1-(2,4,6-trimethylbenzyl)-1H-benzo[d]imidazole
637322-09-9 [RN]
CHEMBL1507088

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

A3406/0144423 [DBID]
ZINC00560678 [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: 431.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.5±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1832.88
ACD/KOC (pH 5.5): 6843.93
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2563.56
ACD/KOC (pH 7.4): 9572.30
Polar Surface Area: 18 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 233.6±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.9764
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7924
   Biowin2 (Non-Linear Model)     :   0.7659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0936
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9546
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.000955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6069 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.331E+004
      Log Koc:  4.523 

 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 = 3.251 (BCF = 1784)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1093  hours   (45.53 days)
    Half-Life from Model Lake : 1.205E+004  hours   (502.2 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.091           3.23         1000       
   Water     10.3            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  31.2            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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