ChemSpider 2D Image | 1-Decyl-2-phenyl-1H-benzimidazole | C23H30N2

1-Decyl-2-phenyl-1H-benzimidazole

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID2376860

More details:






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

1-Decyl-2-phenyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Decyl-2-phenyl-1H-benzimidazole [ACD/IUPAC Name]
1-Décyl-2-phényl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Decyl-2-phenyl-1H-benzoimidazole
1H-Benzimidazole, 1-decyl-2-phenyl- [ACD/Index Name]
1-decyl-2-phenylbenzimidazole

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

BAS 00943002 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.1±24.0 °C
Index of Refraction: 1.563
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 8.21
ACD/BCF (pH 5.5): 925283.31
ACD/KOC (pH 5.5): 574644.06
ACD/LogD (pH 7.4): 8.40
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 875717.88
Polar Surface Area: 18 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 331.9±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  0.001209
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -3.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.8701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0320
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 11.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  0.0729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2843 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+006
      Log Koc:  6.251 

 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 = 1.987 (BCF = 97.02)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      141.1  hours   (5.88 days)
    Half-Life from Model Lake :       1693  hours   (70.53 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  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       0.104           3.28         1000       
   Water     3.7             360          1000       
   Soil      29.9            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.28e+003 hr




                    

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