ChemSpider 2D Image | 1-Trityl-1H-benzimidazole | C26H20N2

1-Trityl-1H-benzimidazole

  • Molecular FormulaC26H20N2
  • Average mass360.450 Da
  • Monoisotopic mass360.162659 Da
  • ChemSpider ID2357572

More details:

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

1H-Benzimidazole, 1-(triphenylmethyl)- [ACD/Index Name]
1-Trityl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Trityl-1H-benzimidazole [ACD/IUPAC Name]
1-Trityl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Trityl-1H-benzoimidazole
1-(triphenylmethyl)-1,3-benzodiazole
1-(triphenylmethyl)-1H-1,3-benzodiazole
1-(triphenylmethyl)benzimidazole
1-tritylbenzimidazole
23593-74-0 [RN]
More...

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

AG-690/10102019 [DBID]
BAS 00376781 [DBID]
ZINC04409629 [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: 554.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.1±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 117.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24921.46
ACD/KOC (pH 5.5): 48057.35
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26333.69
ACD/KOC (pH 7.4): 50780.62
Polar Surface Area: 18 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 329.2±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.008442
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.495E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -6.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7763
   Biowin2 (Non-Linear Model)     :   0.8270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1283
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7522
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 13.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  9.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8873 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 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    :  1.125E+007
      Log Koc:  7.051 

 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 = 4.532 (BCF = 3.4e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+005  hours   (1.127E+004 days)
    Half-Life from Model Lake : 2.951E+006  hours   (1.229E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.0617          5.25         1000       
   Water     2.22            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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