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ChemSpider 2D Image | 1-[2-(2-chlorophenoxy)ethyl]benzimidazole | C15H13ClN2O

1-[2-(2-chlorophenoxy)ethyl]benzimidazole

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID738764

More details:






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

1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[2-(2-Chlorophénoxy)éthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-[2-(2-Chloro-phenoxy)-ethyl]-1H-benzoimidazole
1-[2-(2-chlorophenoxy)ethyl]benzimidazole
1-[2-(2-Chlorphenoxy)ethyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[2-(2-chlorophenoxy)ethyl]- [ACD/Index Name]
312631-71-3 [RN]
AC1LHXLZ
AGN-PC-0JWXCH
CHEMBL1536801
More...

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

BAS 00633606 [DBID]
MLS000061558 [DBID]
SMR000069888 [DBID]
ZINC00377405 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.0±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.9±30.4 °C
Index of Refraction: 1.618
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 421.07
ACD/KOC (pH 5.5): 2464.41
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 528.29
ACD/KOC (pH 7.4): 3091.96
Polar Surface Area: 27 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 219.9±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-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):  4.949
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -5.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.026
      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)    :   0.2749
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1951
 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  ): 10.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5554 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.442 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    :  9624
      Log Koc:  3.983 

 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 = 2.502 (BCF = 317.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.904E+004  hours   (1210 days)
    Half-Life from Model Lake : 3.169E+005  hours   (1.32E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.121           4.88         1000       
   Water     14.4            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  4.92            8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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