ChemSpider 2D Image | 2-[(E)-2-(4-Methoxyphenyl)vinyl]-1-nonyl-1H-benzimidazole | C25H32N2O

2-[(E)-2-(4-Methoxyphenyl)vinyl]-1-nonyl-1H-benzimidazole

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID4866997

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benzimidazole, 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-nonyl- [ACD/Index Name]
2-[(E)-2-(4-Methoxyphenyl)vinyl]-1-nonyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(E)-2-(4-Methoxyphenyl)vinyl]-1-nonyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(E)-2-(4-Méthoxyphényl)vinyl]-1-nonyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-[(1E)-2-(1-nonylbenzimidazol-2-yl)vinyl]-4-methoxybenzene
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-nonyl-1H-benzimidazole
2-[2-(4-Methoxy-phenyl)-vinyl]-1-nonyl-1H-benzoimidazole

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

Density: 1.0±0.1 g/cm3
Boiling Point: 554.3±53.0 °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: 289.0±30.9 °C
Index of Refraction: 1.552
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.62
ACD/LogD (pH 5.5): 8.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 673653.94
ACD/LogD (pH 7.4): 8.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1044440.50
Polar Surface Area: 27 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 369.6±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) =  8.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-011  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.0003333
       log Kow used: 8.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.32  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.8524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1653
 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):  5.21E-007 Pa (3.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2356 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.8356 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.291E+006
      Log Koc:  6.360 

 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 = 1.498 (BCF = 31.46)
       log Kow used: 8.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+004  hours   (459.7 days)
    Half-Life from Model Lake : 1.205E+005  hours   (5021 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       0.0155          1.07         1000       
   Water     1.9             900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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