ChemSpider 2D Image | 2-(METHYLTHIO)-2-IMIDAZOLINE | C4H8N2S

2-(METHYLTHIO)-2-IMIDAZOLINE

  • Molecular FormulaC4H8N2S
  • Average mass116.185 Da
  • Monoisotopic mass116.040817 Da
  • ChemSpider ID79723

More details:

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

1H-Imidazole, 4,5-dihydro-2-(methylthio)- [ACD/Index Name]
2-(Methylsulfanyl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-(METHYLTHIO)-2-IMIDAZOLINE
226-756-3 [EINECS]
243-520-5 [EINECS]
5464-11-9 [RN]
1H-Imidazole,4,5-dihydro-2-(methylthio)-
2-(methylthio)-2-imidazoline(wxg03436)
More...

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

AI3-51969 [DBID]
NSC26869 [DBID]
ZINC01634181 [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: 186.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.3±3.0 kJ/mol
    Flash Point: 66.8±22.6 °C
    Index of Refraction: 1.625
    Molar Refractivity: 32.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.16
    ACD/LogD (pH 5.5): -1.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.39
    Polar Surface Area: 50 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 91.0±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000485  (Modified Grain method)
    Subcooled liquid VP: 0.0017 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):  1.115e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7289e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.649E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4064
   Biowin6 (MITI Non-Linear Model):   0.4168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Koawin est  ): 7.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3338 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.5
      Log Koc:  2.200 

 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 = 0.173 (BCF = 1.489)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+005  hours   (5106 days)
    Half-Life from Model Lake : 1.337E+006  hours   (5.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0904          3.5          1000       
   Water     35.2            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 544 hr

    Click to predict properties on the Chemicalize site


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