ChemSpider 2D Image | 3-Thietanylmethanol | C4H8OS

3-Thietanylmethanol

  • Molecular FormulaC4H8OS
  • Average mass104.171 Da
  • Monoisotopic mass104.029587 Da
  • ChemSpider ID10650844

More details:

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

(thietan-3-yl)methanol
1499730-57-2 [RN]
3-Thietanemethanol [ACD/Index Name]
3-Thietanylmethanol [German] [ACD/IUPAC Name]
3-Thietanylmethanol [ACD/IUPAC Name]
3-Thiétanylméthanol [French] [ACD/IUPAC Name]
Chemistry 17401
MFCD26959078
thietan-3-ylmethanol
Thietan-3-yl-methanol

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 196.1±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±6.0 kJ/mol
    Flash Point: 96.3±18.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 28.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.23
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 35.61
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 35.61
    Polar Surface Area: 46 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 50.0±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.232  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.94e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1008e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   3.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.582E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6647
   Biowin6 (MITI Non-Linear Model):   0.7851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7943
 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):  27.6 Pa (0.207 mm Hg)
  Log Koa (Koawin est  ): 6.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  4.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-006 
       Mackay model           :  8.7E-006 
       Octanol/air (Koa) model:  3.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8897 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.604
      Log Koc:  0.663 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.811E+005  hours   (7545 days)
    Half-Life from Model Lake : 1.976E+006  hours   (8.231E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0747          21.6         1000       
   Water     38.3            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 573 hr

    Click to predict properties on the Chemicalize site


    Advertisement