ChemSpider 2D Image | methyl 2,3-dihydro-3-methyl-2-thioxo-1H-imidazole-4-carboxylate | C6H8N2O2S

methyl 2,3-dihydro-3-methyl-2-thioxo-1H-imidazole-4-carboxylate

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID2099442

More details:






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

1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester [ACD/Index Name]
272-595-7 [EINECS]
3-Méthyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
68892-07-9 [RN]
methyl 2,3-dihydro-3-methyl-2-thioxo-1H-imidazole-4-carboxylate
Methyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylate [ACD/IUPAC Name]
Methyl-3-methyl-2-thioxo-2,3-dihydro-1H-imidazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD00206762 [MDL number]
[68892-07-9]
2-Mercapto-1-methylimidazole-5-carboxylic acid methyl ester
More...

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

Maybridge4_002452 [DBID]
NSC313360 [DBID]
ZINC00149793 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±20.4 °C
Index of Refraction: 1.608
Molar Refractivity: 43.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 126.8±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000616 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):  1.75e+005
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -5.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0499
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9046  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6772
   Biowin6 (MITI Non-Linear Model):   0.7219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2074
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0821 Pa (0.000616 mm Hg)
  Log Koa (Koawin est  ): 4.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-005 
       Octanol/air (Koa) model:  1.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  9.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4318 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+004  hours   (527.4 days)
    Half-Life from Model Lake : 1.382E+005  hours   (5759 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.22            1.79         1000       
   Water     46.7            360          1000       
   Soil      53              720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 364 hr




                    

Click to predict properties on the Chemicalize site






Advertisement