ChemSpider 2D Image | 1,5-Dihydro-4H-imidazole-4-thione | C3H4N2S

1,5-Dihydro-4H-imidazole-4-thione

  • Molecular FormulaC3H4N2S
  • Average mass100.142 Da
  • Monoisotopic mass100.009521 Da
  • ChemSpider ID11570312

More details:

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

1,5-Dihydro-4H-imidazol-4-thion [German] [ACD/IUPAC Name]
1,5-Dihydro-4H-imidazole-4-thione [ACD/IUPAC Name]
1,5-Dihydro-4H-imidazole-4-thione [French] [ACD/IUPAC Name]
4H-Imidazole-4-thione, 3,5-dihydro- [ACD/Index Name]
82358-22-3 [RN]
imidazolinethione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 146.8±23.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 42.6±22.6 °C
Index of Refraction: 1.710
Molar Refractivity: 27.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.17
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.70
Polar Surface Area: 56 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 69.8±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000276 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):  6.127e+004
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-007  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:  -1.21  (KowWin est)
  Log Kaw used:  -4.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5730
   Biowin6 (MITI Non-Linear Model):   0.6520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1876
 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):  0.0368 Pa (0.000276 mm Hg)
  Log Koa (Koawin est  ): 3.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-005 
       Octanol/air (Koa) model:  1.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00294 
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  9.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2821 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.667
      Log Koc:  0.938 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1891  hours   (78.79 days)
    Half-Life from Model Lake : 2.071E+004  hours   (863 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.469           3.41         1000       
   Water     47.8            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 345 hr

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