ChemSpider 2D Image | {2-[(4-Chlorobenzyl)sulfanyl]-1-methyl-1H-imidazol-5-yl}methanol | C12H13ClN2OS

{2-[(4-Chlorobenzyl)sulfanyl]-1-methyl-1H-imidazol-5-yl}methanol

  • Molecular FormulaC12H13ClN2OS
  • Average mass268.762 Da
  • Monoisotopic mass268.043701 Da
  • ChemSpider ID1217289

More details:

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

{2-[(4-Chlorbenzyl)sulfanyl]-1-methyl-1H-imidazol-5-yl}methanol [German] [ACD/IUPAC Name]
{2-[(4-Chlorobenzyl)sulfanyl]-1-methyl-1H-imidazol-5-yl}methanol [ACD/IUPAC Name]
{2-[(4-Chlorobenzyl)sulfanyl]-1-méthyl-1H-imidazol-5-yl}méthanol [French] [ACD/IUPAC Name]
1H-Imidazole-5-methanol, 2-[[(4-chlorophenyl)methyl]thio]-1-methyl- [ACD/Index Name]
(2-((4-CHLOROBENZYL)SULFANYL)-1-METHYL-1H-IMIDAZOL-5-YL)METHANOL
(2-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
341965-46-6 [RN]
MFCD01568155 [MDL number]

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

MLS000326613 [DBID]
SMR000179217 [DBID]
ZINC01387604 [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: 475.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.6±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 72.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 49.70
ACD/KOC (pH 5.5): 544.18
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.37
ACD/KOC (pH 7.4): 639.08
Polar Surface Area: 63 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 204.5±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  35.52
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.420E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.1538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0100
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0048
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 12.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4405 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.7
      Log Koc:  2.501 

 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 = 1.101 (BCF = 12.62)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+008  hours   (7.091E+006 days)
    Half-Life from Model Lake : 1.857E+009  hours   (7.736E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00311         3.81         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.424           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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