ChemSpider 2D Image | Methyl 2-(methylthio)-4,5-dihydro-1H-imidazole-1-carboxylate | C6H10N2O2S

Methyl 2-(methylthio)-4,5-dihydro-1H-imidazole-1-carboxylate

  • Molecular FormulaC6H10N2O2S
  • Average mass174.221 Da
  • Monoisotopic mass174.046295 Da
  • ChemSpider ID9118180

More details:






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

1H-Imidazole-1-carboxylic acid, 4,5-dihydro-2-(methylthio)-, methyl ester [ACD/Index Name]
2-(Méthylsulfanyl)-4,5-dihydro-1H-imidazole-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
60546-77-2 [RN]
Methyl 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole-1-carboxylate [ACD/IUPAC Name]
Methyl 2-(methylthio)-4,5-dihydro-1H-imidazole-1-carboxylate
Methyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazol-1-carboxylat [German] [ACD/IUPAC Name]
1H-IMIDAZOLE-1-CARBOXYLIC ACID, 4,5-DIHYDRO-2-(METHYLTHIO)-, METHYLESTER
4,5-DIHYDRO-2-(METHYLTHIO)-1H-IMIDAZOLE-1-CARBOXYLIC ACID METHYL ESTER
methyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
MFCD25965248

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 247.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 103.7±22.6 °C
    Index of Refraction: 1.583
    Molar Refractivity: 44.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.33
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 63.90
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.34
    ACD/KOC (pH 7.4): 63.93
    Polar Surface Area: 67 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 132.6±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) =  1.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  254.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  59.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0104  (Modified Grain method)
        Subcooled liquid VP: 0.0216 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):  2194
           log Kow used: 1.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10924 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.91E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.087E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.67  (KowWin est)
      Log Kaw used:  -8.617  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.287
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7441
       Biowin2 (Non-Linear Model)     :   0.8241
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7675  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7900  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1906
       Biowin6 (MITI Non-Linear Model):   0.1718
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4369
     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):  2.88 Pa (0.0216 mm Hg)
      Log Koa (Koawin est  ): 10.287
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.04E-006 
           Octanol/air (Koa) model:  0.00475 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.76E-005 
           Mackay model           :  8.33E-005 
           Octanol/air (Koa) model:  0.276 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.3632 E-12 cm3/molecule-sec
          Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.382 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 6.05E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  145.8
          Log Koc:  2.164 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.164E-018  L/mol-sec
      Kb Half-Life at pH 8: 2.397E+015  years  
      Kb Half-Life at pH 7: 2.397E+016  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.587 (BCF = 3.864)
           log Kow used: 1.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.308E+007  hours   (5.448E+005 days)
        Half-Life from Model Lake : 1.426E+008  hours   (5.944E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.03  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.94  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       0.0012          20.8         1000       
       Water     26.9            360          1000       
       Soil      73              720          1000       
       Sediment  0.0708          3.24e+003    0          
         Persistence Time: 671 hr
    
    
    
    
                        

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