ChemSpider 2D Image | 3,6-Dihydro-2H-thiopyran | C5H8S

3,6-Dihydro-2H-thiopyran

  • Molecular FormulaC5H8S
  • Average mass100.182 Da
  • Monoisotopic mass100.034668 Da
  • ChemSpider ID493710

More details:

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

2H-Thiopyran, 3,6-dihydro- [ACD/Index Name]
2H-Thiopyran, 5,6-dihydro-
3,6-Dihydro-2H-thiopyran [ACD/IUPAC Name]
3,6-Dihydro-2H-thiopyran [German] [ACD/IUPAC Name]
3,6-Dihydro-2H-thiopyrane [French] [ACD/IUPAC Name]
(6ar)-1,2-dimethoxy-6-(prop-2-en-1-yl)-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline
40697-99-2 [RN]
5,6-Dihydro-2H-thiopyran
δ3-Dihydrothiopyran

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

Density: 1.0±0.1 g/cm3
Boiling Point: 145.8±29.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 38.0±20.9 °C
Index of Refraction: 1.534
Molar Refractivity: 30.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.13
ACD/KOC (pH 5.5): 359.71
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.13
ACD/KOC (pH 7.4): 359.71
Polar Surface Area: 25 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 99.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2014
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2685.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.419E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -1.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4857
   Biowin6 (MITI Non-Linear Model):   0.5987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3290
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0028
     BioHC Half-Life (days)     :  10.0645

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.02E+003 Pa (7.64 mm Hg)
  Log Koa (Koawin est  ): 3.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-009 
       Octanol/air (Koa) model:  9.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-007 
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  7.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4948 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.71E-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 = 0.890 (BCF = 7.763)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000713 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.843  hours
    Half-Life from Model Lake :        104  hours   (4.335 days)

 Removal In Wastewater Treatment:
    Total removal:              25.12  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:               23.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.528           0.979        1000       
   Water     40.7            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.155           3.24e+003    0          
     Persistence Time: 180 hr

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