ChemSpider 2D Image | 2-(4-Chloro-phenoxymethyl)-1-methyl-1H-benzoimidazole | C15H13ClN2O

2-(4-Chloro-phenoxymethyl)-1-methyl-1H-benzoimidazole

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID618714

More details:






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

1H-Benzimidazole, 2-[(4-chlorophenoxy)methyl]-1-methyl- [ACD/Index Name]
2-(4-Chloro-phenoxymethyl)-1-methyl-1H-benzoimidazole
2-[(4-Chlorophenoxy)methyl]-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(4-Chlorophénoxy)méthyl]-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[(4-Chlorphenoxy)methyl]-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-((4-chlorophenoxy)methyl)-1-methyl-1H-benzo[d]imidazole
2-[(4-chlorophenoxy)methyl]-1-methylbenzimidazole
4-chloro-1-[(1-methylbenzimidazol-2-yl)methoxy]benzene
537009-34-0 [RN]
AC1LEBGB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2931/0123374 [DBID]
AA-504/08005041 [DBID]
BAS 07805998 [DBID]
ZINC00099142 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 232.2±23.2 °C
Index of Refraction: 1.619
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 924.56
ACD/KOC (pH 5.5): 4312.85
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1173.46
ACD/KOC (pH 7.4): 5473.95
Polar Surface Area: 27 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 219.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  4.431
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.766E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -5.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5672
   Biowin2 (Non-Linear Model)     :   0.3472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2385
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 10.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.0036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5665 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8451
      Log Koc:  3.927 

 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 = 2.546 (BCF = 351.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.491E+004  hours   (1455 days)
    Half-Life from Model Lake :  3.81E+005  hours   (1.587E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0753          2.53         1000       
   Water     14.8            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  5.85            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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