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Search term: MF = 'C_{15}H_{13}ClN_{2}OS'
ChemSpider 2D Image | 2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazole | C15H13ClN2OS

2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazole

  • Molecular FormulaC15H13ClN2OS
  • Average mass304.794 Da
  • Monoisotopic mass304.043701 Da
  • ChemSpider ID1375669

More details:

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

1H-Benzimidazole, 2-[[2-(4-chlorophenoxy)ethyl]thio]- [ACD/Index Name]
2-(1H-benzimidazol-2-ylsulfanyl)ethyl 4-chlorophenyl ether
2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[2-(4-Chlorophénoxy)éthyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{[2-(4-Chlorphenoxy)ethyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
312749-73-8 [RN]
1H-benzimidazole, 2-[[2-(4-chlorophenoxy)ethyl]thio]
2-((2-(4-chlorophenoxy)ethyl)thio)-1H-benzimidazole
2-((2-(4-Chlorophenoxy)ethyl)thio)-1H-benzo[d]imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/34344061 [DBID]
BAS 00450541 [DBID]
EU-0033941 [DBID]
ZINC02074828 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 509.6±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±31.8 °C
    Index of Refraction: 1.693
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2014.53
    ACD/KOC (pH 5.5): 7680.17
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2388.18
    ACD/KOC (pH 7.4): 9104.66
    Polar Surface Area: 63 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 220.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  1.003
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -8.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5519
   Biowin2 (Non-Linear Model)     :   0.2523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  7.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7846 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.703E+004
      Log Koc:  4.231 

 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 = 2.961 (BCF = 913.1)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.247E+007  hours   (9.36E+005 days)
    Half-Life from Model Lake : 2.451E+008  hours   (1.021E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0122          1.07         1000       
   Water     10.6            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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