ChemSpider 2D Image | 4H-Thiopyran | C5H6S

4H-Thiopyran

  • Molecular FormulaC5H6S
  • Average mass98.166 Da
  • Monoisotopic mass98.019020 Da
  • ChemSpider ID119913

More details:






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

4H-Thiopyran [ACD/Index Name] [ACD/IUPAC Name]
4H-Thiopyran [German] [ACD/IUPAC Name]
4H-Thiopyrane [French] [ACD/IUPAC Name]
289-70-3 [RN]
29822-02-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 154.8±30.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 45.0±21.2 °C
Index of Refraction: 1.572
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.23
ACD/KOC (pH 5.5): 454.53
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.23
ACD/KOC (pH 7.4): 454.53
Polar Surface Area: 25 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 92.5±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1711
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2967.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.458E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -0.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4220
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8120
     BioHC Half-Life (days)     :   6.4860

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  888 Pa (6.66 mm Hg)
  Log Koa (Koawin est  ): 2.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-009 
       Octanol/air (Koa) model:  1.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-007 
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4340 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.959 (BCF = 9.098)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00504 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.126  hours
    Half-Life from Model Lake :      95.36  hours   (3.973 days)

 Removal In Wastewater Treatment:
    Total removal:              66.91  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.16  percent
    Total to Air:               65.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            1.88         1000       
   Water     69.4            360          1000       
   Soil      28              720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 91.5 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1711
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2967.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.458E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -0.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4220
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8120
     BioHC Half-Life (days)     :   6.4860

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  888 Pa (6.66 mm Hg)
  Log Koa (Koawin est  ): 2.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-009 
       Octanol/air (Koa) model:  1.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-007 
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4340 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.959 (BCF = 9.098)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00504 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.126  hours
    Half-Life from Model Lake :      95.36  hours   (3.973 days)

 Removal In Wastewater Treatment:
    Total removal:              66.91  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.16  percent
    Total to Air:               65.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            1.88         1000       
   Water     69.4            360          1000       
   Soil      28              720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 91.5 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1711
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2967.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.458E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -0.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4220
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8120
     BioHC Half-Life (days)     :   6.4860

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  888 Pa (6.66 mm Hg)
  Log Koa (Koawin est  ): 2.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-009 
       Octanol/air (Koa) model:  1.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-007 
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4340 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.959 (BCF = 9.098)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00504 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.126  hours
    Half-Life from Model Lake :      95.36  hours   (3.973 days)

 Removal In Wastewater Treatment:
    Total removal:              66.91  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.16  percent
    Total to Air:               65.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            1.88         1000       
   Water     69.4            360          1000       
   Soil      28              720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 91.5 hr




                    

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