ChemSpider 2D Image | 2-Benzyl-1-nonyl-1H-benzimidazole | C23H30N2

2-Benzyl-1-nonyl-1H-benzimidazole

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID2376848

More details:






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

1H-Benzimidazole, 1-nonyl-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-1-nonyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Benzyl-1-nonyl-1H-benzimidazole [ACD/IUPAC Name]
2-Benzyl-1-nonyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Benzyl-1-nonyl-1H-benzoimidazole
1-nonyl-2-benzylbenzimidazole

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

BAS 00942983 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 502.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 257.5±24.3 °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: 8.02
ACD/LogD (pH 5.5): 7.71
ACD/BCF (pH 5.5): 317617.19
ACD/KOC (pH 5.5): 213371.72
ACD/LogD (pH 7.4): 8.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 702109.81
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):  494.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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 :   6.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -3.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8795
   Biowin2 (Non-Linear Model)     :   0.9226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1310
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1158
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.0834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1768 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.745E+006
      Log Koc:  6.242 

 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:  6.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.2  hours   (6.717 days)
    Half-Life from Model Lake :       1912  hours   (79.67 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       0.0322          2.42         1000       
   Water     1.89            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.17e+003 hr




                    

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