ChemSpider 2D Image | Tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-3-thione | C6H9NS2

Tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-3-thione

  • Molecular FormulaC6H9NS2
  • Average mass159.272 Da
  • Monoisotopic mass159.017639 Da
  • ChemSpider ID322972

More details:

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

1H,3H-Pyrrolo[1,2-c]thiazole-3-thione, tetrahydro- [ACD/Index Name]
Tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-thion [German] [ACD/IUPAC Name]
Tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-3-thione [ACD/IUPAC Name]
Tétrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-3-thione [French] [ACD/IUPAC Name]
89711-93-3 [RN]
Hexahydro-3-thionopyrrolo[1,2-C] thiazole

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

AIDS041398 [DBID]
AIDS-041398 [DBID]
NCI60_009439 [DBID]
NSC629036 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 245.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.0±22.6 °C
Index of Refraction: 1.690
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.36
ACD/KOC (pH 5.5): 145.30
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.36
ACD/KOC (pH 7.4): 145.30
Polar Surface Area: 61 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 117.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000818  (Modified Grain method)
    Subcooled liquid VP: 0.00277 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):  9317
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9143e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2862
   Biowin6 (MITI Non-Linear Model):   0.3023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  0.369 Pa (0.00277 mm Hg)
  Log Koa (Koawin est  ): 3.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-006 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000293 
       Mackay model           :  0.000649 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2617 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.02
      Log Koc:  1.602 

 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 = 0.084 (BCF = 1.213)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.76  hours
    Half-Life from Model Lake :      321.4  hours   (13.39 days)

 Removal In Wastewater Treatment:
    Total removal:               3.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                2.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            7.72         1000       
   Water     44.8            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 295 hr

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