ChemSpider 2D Image | 2-Phenyl-1-undecyl-1H-benzimidazole | C24H32N2

2-Phenyl-1-undecyl-1H-benzimidazole

  • Molecular FormulaC24H32N2
  • Average mass348.524 Da
  • Monoisotopic mass348.256561 Da
  • ChemSpider ID3333886

More details:

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

1H-Benzimidazole, 2-phenyl-1-undecyl- [ACD/Index Name]
2-Phenyl-1-undecyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Phenyl-1-undecyl-1H-benzimidazole [ACD/IUPAC Name]
2-Phényl-1-undécyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Phenyl-1-undecyl-1H-benzoimidazole
2-phenyl-1-undecylbenzimidazole

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 496.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±24.0 °C
Index of Refraction: 1.559
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.20
ACD/LogD (pH 5.5): 8.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 877535.06
ACD/LogD (pH 7.4): 8.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1333484.88
Polar Surface Area: 18 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 347.9±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) =  8.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-011  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  0.0003791
       log Kow used: 8.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3413e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.690E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.8458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0580
 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):  1.13E-006 Pa (8.47E-009 mm Hg)
  Log Koa (Koawin est  ): 11.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  0.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6973 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.285E+006
      Log Koc:  6.517 

 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 = 1.314 (BCF = 20.61)
       log Kow used: 8.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      109.1  hours   (4.544 days)
    Half-Life from Model Lake :       1346  hours   (56.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0407          3.22         1000       
   Water     1.86            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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