ChemSpider 2D Image | 1-(4-Isopropylbenzyl)-2-(4-isopropylphenyl)-1H-benzimidazole | C26H28N2

1-(4-Isopropylbenzyl)-2-(4-isopropylphenyl)-1H-benzimidazole

  • Molecular FormulaC26H28N2
  • Average mass368.514 Da
  • Monoisotopic mass368.225250 Da
  • ChemSpider ID3011023

More details:






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

1-(4-Isopropylbenzyl)-2-(4-isopropylphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-2-(4-isopropylphenyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-2-(4-isopropylphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-[4-(1-methylethyl)phenyl]-1-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
1-(4-Isopropyl-benzyl)-2-(4-isopropyl-phenyl)-1H-benzoimidazole
1-[4-(propan-2-yl)benzyl]-2-[4-(propan-2-yl)phenyl]-1H-benzimidazole
1H-1,3-Benzimidazole, 2-[4-(1-methylethyl)phenyl]-1-[[4-(1-methylethyl)phenyl]methyl]-
2-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
2-[4-(methylethyl)phenyl]-1-{[4-(methylethyl)phenyl]methyl}benzimidazole
205755-96-0 [RN]

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

A3444/0146234 [DBID]
ZINC02204018 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 134285.86
ACD/KOC (pH 5.5): 152628.86
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 168726.52
ACD/KOC (pH 7.4): 191773.98
Polar Surface Area: 18 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 348.9±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  0.0005083
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6814
   Biowin2 (Non-Linear Model)     :   0.2554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.1790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3592
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7974
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9305 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.076E+006
      Log Koc:  6.850 

 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 = 3.213 (BCF = 1633)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6144  hours   (256 days)
    Half-Life from Model Lake : 6.718E+004  hours   (2799 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0274          3.3          1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.86e+003 hr




                    

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