ChemSpider 2D Image | 1-(4-Propoxybenzyl)-1H-benzimidazole | C17H18N2O

1-(4-Propoxybenzyl)-1H-benzimidazole

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID1426322

More details:






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

1-(4-Propoxybenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Propoxybenzyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Propoxybenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(4-propoxyphenyl)methyl]- [ACD/Index Name]
1-(4-Propoxy-benzyl)-1H-benzoimidazole
1-(benzimidazolylmethyl)-4-propoxybenzene
1-[(4-propoxyphenyl)methyl]benzimidazole
537701-03-4 [RN]
AC1LXM1N
AGN-PC-0K9HQJ
More...

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

MLS000087945 [DBID]
SMR000072135 [DBID]
ZINC02197785 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.1±29.3 °C
Index of Refraction: 1.589
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 301.67
ACD/KOC (pH 5.5): 1874.21
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 427.30
ACD/KOC (pH 7.4): 2654.73
Polar Surface Area: 27 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 241.9±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  2.479
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7527
   Biowin2 (Non-Linear Model)     :   0.8138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1203
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.00324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5768 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.822E+004
      Log Koc:  4.260 

 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 = 2.806 (BCF = 639.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+004  hours   (605.1 days)
    Half-Life from Model Lake : 1.586E+005  hours   (6607 days)

 Removal In Wastewater Treatment:
    Total removal:              58.64  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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           3.49         1000       
   Water     13.9            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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