ChemSpider 2D Image | 4-Methyl-5-[2-(methylsulfanyl)ethyl]-1,3-dihydro-2H-imidazole-2-thione | C7H12N2S2

4-Methyl-5-[2-(methylsulfanyl)ethyl]-1,3-dihydro-2H-imidazole-2-thione

  • Molecular FormulaC7H12N2S2
  • Average mass188.314 Da
  • Monoisotopic mass188.044189 Da
  • ChemSpider ID4371705

More details:

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

2H-Imidazole-2-thione, 1,3-dihydro-4-methyl-5-[2-(methylthio)ethyl]- [ACD/Index Name]
4-Methyl-5-[2-(methylsulfanyl)ethyl]-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
4-Methyl-5-[2-(methylsulfanyl)ethyl]-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
4-Méthyl-5-[2-(méthylsulfanyl)éthyl]-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
300383-86-2 [RN]
4-Imidazolin-2-thione, 4-methyl-5-methylthioethyl-
4-methyl-5-(2-methylsulfanylethyl)-1,3-dihydroimidazole-2-thione
4-Methyl-5-(2-methylsulfanyl-ethyl)-1,3-dihydro-imidazole-2-thione
4-methyl-5-(2-methylthioethyl)-4-imidazoline-2-thione
4-methyl-5-[2-(methylthio)ethyl]-1,3-dihydro-2{H}-imidazole-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/004874 [DBID]
ZINC03165398 [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: 286.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.8±27.9 °C
Index of Refraction: 1.624
Molar Refractivity: 54.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.88
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.82
ACD/KOC (pH 7.4): 122.86
Polar Surface Area: 81 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 153.8±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-006  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  7.63e+004
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1028.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -5.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8680
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3782
   Biowin6 (MITI Non-Linear Model):   0.2447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1610
 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):  0.0116 Pa (8.67E-005 mm Hg)
  Log Koa (Koawin est  ): 6.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  1.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00929 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6064 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.52
      Log Koc:  1.752 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+004  hours   (1040 days)
    Half-Life from Model Lake : 2.723E+005  hours   (1.135E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0592          0.839        1000       
   Water     48              900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 648 hr

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