ChemSpider 2D Image | 2-[(4-Methoxyphenoxy)methyl]-1H-benzimidazole | C15H14N2O2

2-[(4-Methoxyphenoxy)methyl]-1H-benzimidazole

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID349476

More details:






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

120162-91-6 [RN]
1H-Benzimidazole, 2-[(4-methoxyphenoxy)methyl]- [ACD/Index Name]
2-[(4-methoxyphenoxy)methyl]-1H-1,3-benzodiazole
2-[(4-Methoxyphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[(4-Méthoxyphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(benzimidazol-2-ylmethoxy)-4-methoxybenzene
1H-benzimidazole, 2-[(4-methoxyphenoxy)methyl]
1H-Benzoimidazole, 2-(4-methoxyphenoxymethyl)-
2-((4-Methoxyphenoxy)methyl)-1H-benzimidazole
More...

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

A2933/0123473 [DBID]
AF-615/00098047 [DBID]
AIDS152711 [DBID]
AIDS-152711 [DBID]
BAS 03162102 [DBID]
CBDivE_003070 [DBID]
ChemDiv3_002594 [DBID]
EU-0043494 [DBID]
MLS000526408 [DBID]
NSC697604 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 179.2±14.8 °C
Index of Refraction: 1.651
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 73.63
ACD/KOC (pH 5.5): 689.80
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.77
ACD/KOC (pH 7.4): 944.05
Polar Surface Area: 47 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 203.8±3.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.07E-007 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):  50.02
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8903
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.2118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3418
 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):  2.76E-005 Pa (2.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.0726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.797 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5827 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2201
      Log Koc:  3.343 

 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 = 1.690 (BCF = 49)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.977E+006  hours   (3.741E+005 days)
    Half-Life from Model Lake : 9.793E+007  hours   (4.081E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00473         2.24         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.365           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement