ChemSpider 2D Image | 2-[(2-Phenoxyethyl)sulfanyl]-1H-benzimidazole | C15H14N2OS

2-[(2-Phenoxyethyl)sulfanyl]-1H-benzimidazole

  • Molecular FormulaC15H14N2OS
  • Average mass270.349 Da
  • Monoisotopic mass270.082672 Da
  • ChemSpider ID1488071

More details:






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

1H-Benzimidazole, 2-[(2-phenoxyethyl)thio]- [ACD/Index Name]
2-[(2-phenoxyethyl)sulfanyl]-1H-1,3-benzodiazole
2-[(2-Phenoxyethyl)sulfanyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(2-Phenoxyethyl)sulfanyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[(2-Phénoxyéthyl)sulfanyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
(2-benzimidazol-2-ylthioethoxy)benzene
17W
2-((2-phenoxyethyl)thio)-1H-benzimidazole
2-((2-phenoxyethyl)thio)-1H-benzo[d]imidazole
2-(1H-benzimidazol-2-ylsulfanyl)ethyl phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0849/0039744 [DBID]
BAS 03592104 [DBID]
ChemDiv3_015514 [DBID]
EU-0017587 [DBID]
MLS000122796 [DBID]
SMR000120173 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.2±29.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 477.39
    ACD/KOC (pH 5.5): 2730.09
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 573.29
    ACD/KOC (pH 7.4): 3278.46
    Polar Surface Area: 63 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 209.7±5.0 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) =  4.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
        Subcooled liquid VP: 6.07E-008 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):  5.628
           log Kow used: 4.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7847 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.14E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.510E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.11  (KowWin est)
      Log Kaw used:  -8.600  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.710
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8788
       Biowin2 (Non-Linear Model)     :   0.9615
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5656  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2759
       Biowin6 (MITI Non-Linear Model):   0.1175
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4254
     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):  8.09E-006 Pa (6.07E-008 mm Hg)
      Log Koa (Koawin est  ): 12.710
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.371 
           Octanol/air (Koa) model:  1.26 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.931 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 254.0100 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.505 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.052E+004
          Log Koc:  4.022 
    
     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 = 2.464 (BCF = 291.2)
           log Kow used: 4.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.568E+007  hours   (6.533E+005 days)
        Half-Life from Model Lake :  1.71E+008  hours   (7.127E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.33  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.97  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       0.00717         1.01         1000       
       Water     11.8            900          1000       
       Soil      84.6            1.8e+003     1000       
       Sediment  3.6             8.1e+003     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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