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ChemSpider 2D Image | 4-Thiopyrone | C5H4OS

4-Thiopyrone

  • Molecular FormulaC5H4OS
  • Average mass112.150 Da
  • Monoisotopic mass111.998283 Da
  • ChemSpider ID120546

More details:

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

1003-41-4 [RN]
4H-Pyran-4-thione [ACD/Index Name] [ACD/IUPAC Name]
4H-Thiopyran, 4-oxo-
4H-Thiopyran-4-on [German] [ACD/IUPAC Name]
4H-Thiopyran-4-one [ACD/Index Name] [ACD/IUPAC Name]
4H-Thiopyrane-4-one [French] [ACD/IUPAC Name]
4-Thiopyrone
MFCD00154299
thiopyran-4-one
1,4-Thiapyrone
More...

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

NSC128372 [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: 202.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 96.2±7.5 °C
Index of Refraction: 1.603
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.08
ACD/KOC (pH 5.5): 95.16
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.08
ACD/KOC (pH 7.4): 95.16
Polar Surface Area: 42 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 89.0±3.0 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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.413  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.936e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9363.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5210
   Biowin6 (MITI Non-Linear Model):   0.5586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1501
 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):  50.3 Pa (0.377 mm Hg)
  Log Koa (Koawin est  ): 5.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-008 
       Octanol/air (Koa) model:  2.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-006 
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  2.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2600 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.291 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 3.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.15
      Log Koc:  1.180 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1135  hours   (47.27 days)
    Half-Life from Model Lake : 1.247E+004  hours   (519.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            9.33         1000       
   Water     46.2            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 355 hr

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