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ChemSpider 2D Image | (Thian-4-yl)methanol | C6H12OS

(Thian-4-yl)methanol

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID14768266

More details:

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

(Thian-4-yl)methanol
100277-27-8 [RN]
2H-Thiopyran-4-methanol, tetrahydro- [ACD/Index Name]
Tetrahydro-2H-thiopyran-4-ylmethanol [ACD/IUPAC Name]
Tetrahydro-2H-thiopyran-4-ylmethanol [German] [ACD/IUPAC Name]
Tétrahydro-2H-thiopyrane-4-ylméthanol [French] [ACD/IUPAC Name]
(Tetrahydro-2H-thiopyran-4-yl)methanol
(Tetrahydro-2H-thiopyran-4-yl)methanol, 4-(Hydroxymethyl)thiane
(Tetrahydro-2H-thiopyran-4-yl)methanol; 4-(Hydroxymethyl)thiane
[100277-27-8] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 233.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±6.0 kJ/mol
    Flash Point: 114.2±18.5 °C
    Index of Refraction: 1.513
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.98
    ACD/KOC (pH 5.5): 139.88
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.98
    ACD/KOC (pH 7.4): 139.88
    Polar Surface Area: 46 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 124.5±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7978
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-008  atm-m3/mole
   Group Method:   6.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.707E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -5.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0669  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6207
   Biowin6 (MITI Non-Linear Model):   0.7229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5542
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 7.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  2.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2186 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.66
      Log Koc:  1.195 

 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 = 0.249 (BCF = 1.775)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.023E+005  hours   (4263 days)
    Half-Life from Model Lake : 1.116E+006  hours   (4.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.125           8.5          1000       
   Water     33.5            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 577 hr

    Click to predict properties on the Chemicalize site


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