ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfanyl]-1-methyl-1H-imidazole | C11H11ClN2S

2-[(4-Chlorobenzyl)sulfanyl]-1-methyl-1H-imidazole

  • Molecular FormulaC11H11ClN2S
  • Average mass238.736 Da
  • Monoisotopic mass238.033142 Da
  • ChemSpider ID3744530

More details:

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

1H-Imidazole, 2-[[(4-chlorophenyl)methyl]thio]-1-methyl- [ACD/Index Name]
2-[(4-Chlorbenzyl)sulfanyl]-1-methyl-1H-imidazol [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-1-methyl-1H-imidazole [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-1-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
2-(4-Chloro-benzylsulfanyl)-1-methyl-1H-imidazole
2-[(4-chlorobenzyl)thio]-1-methyl-1H-imidazole
2-[(4-CHLOROPHENYL)METHYLSULFANYL]-1-METHYLIMIDAZOLE
2-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazole
392707-50-5 [RN]

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

EU-0007964 [DBID]
ZINC00105669 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.6±28.4 °C
Index of Refraction: 1.623
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 143.26
ACD/KOC (pH 5.5): 1080.93
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.45
ACD/KOC (pH 7.4): 1625.63
Polar Surface Area: 43 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 191.1±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-005 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):  8.592
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4515
   Biowin2 (Non-Linear Model)     :   0.0834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0021
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 9.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.0414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4212 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3278
      Log Koc:  3.516 

 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 = 2.457 (BCF = 286.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6463  hours   (269.3 days)
    Half-Life from Model Lake : 7.064E+004  hours   (2943 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0502          1.24         1000       
   Water     16.5            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  4.93            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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