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ChemSpider 2D Image | 2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]quinoline | C17H13N3S

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]quinoline

  • Molecular FormulaC17H13N3S
  • Average mass291.370 Da
  • Monoisotopic mass291.083008 Da
  • ChemSpider ID20520174

More details:






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

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]chinolin [German] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylméthyl)sulfanyl]quinoléine [French] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]quinoline [ACD/IUPAC Name]
Quinoline, 2-[(1H-benzimidazol-2-ylmethyl)thio]- [ACD/Index Name]
2-(1H-benzimidazol-2-ylmethylsulfanyl)quinoline
2-(benzimidazol-2-ylmethylthio)quinoline
2-[(1H-benzimidazol-2-ylmethyl)thio]quinoline
919215-53-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 297.3±24.6 °C
Index of Refraction: 1.770
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 241.83
ACD/KOC (pH 5.5): 1553.60
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.04
ACD/KOC (pH 7.4): 2435.12
Polar Surface Area: 67 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 213.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-009 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):  0.307
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6088
   Biowin2 (Non-Linear Model)     :   0.2444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.5254 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+005
      Log Koc:  5.179 

 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 = 2.494 (BCF = 311.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+008  hours   (9.707E+006 days)
    Half-Life from Model Lake : 2.541E+009  hours   (1.059E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0118          1.5          1000       
   Water     11.8            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  3.96            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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