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ChemSpider 2D Image | 2-[(2-Chlorophenoxy)methyl]-1H-benzimidazole | C14H11ClN2O

2-[(2-Chlorophenoxy)methyl]-1H-benzimidazole

  • Molecular FormulaC14H11ClN2O
  • Average mass258.703 Da
  • Monoisotopic mass258.056000 Da
  • ChemSpider ID349221

More details:






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

1H-Benzimidazole, 2-[(2-chlorophenoxy)methyl]- [ACD/Index Name]
2-[(2-Chlorophenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[(2-Chlorophénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[(2-Chlorphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(benzimidazol-2-ylmethoxy)-2-chlorobenzene
1H-Benzimidazol-2-ylmethyl 2-chlorophenyl ether
2-((2-Chlorophenoxy)methyl)-1H-benzimidazole
2-(2-chlorophenoxymethyl)-1H-1,3-benzodiazole
2-(2-Chloro-phenoxymethyl)-1H-benzoimidazole
2-[(2-chlorophenoxy)methyl]-1H-1,3-benzodiazole
More...

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

AIDS152531 [DBID]
AIDS-152531 [DBID]
NSC697072 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 252.5±23.2 °C
Index of Refraction: 1.683
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 384.23
ACD/KOC (pH 5.5): 2245.58
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 530.03
ACD/KOC (pH 7.4): 3097.73
Polar Surface Area: 38 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 191.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-009  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  15.6
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -7.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5739
   Biowin2 (Non-Linear Model)     :   0.3936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1539
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1589
 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):  3.67E-005 Pa (2.75E-007 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.747 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4305 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5112
      Log Koc:  3.709 

 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 = 2.124 (BCF = 133.1)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.244E+005  hours   (3.018E+004 days)
    Half-Life from Model Lake : 7.903E+006  hours   (3.293E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0316          2.53         1000       
   Water     13.2            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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