ChemSpider 2D Image | 2,6-Dimethyl-5,6-dihydro-2H-thiopyran-3-carbaldehyde | C8H12OS

2,6-Dimethyl-5,6-dihydro-2H-thiopyran-3-carbaldehyde

  • Molecular FormulaC8H12OS
  • Average mass156.245 Da
  • Monoisotopic mass156.060883 Da
  • ChemSpider ID515973

More details:






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

2,6-Dimethyl-5,6-dihydro-2H-thiopyran-3-carbaldehyd [German] [ACD/IUPAC Name]
2,6-Dimethyl-5,6-dihydro-2H-thiopyran-3-carbaldehyde [ACD/IUPAC Name]
2,6-Diméthyl-5,6-dihydro-2H-thiopyrane-3-carbaldéhyde [French] [ACD/IUPAC Name]
2H-Thiopyran-3-carboxaldehyde, 5,6-dihydro-2,6-dimethyl- [ACD/Index Name]
13643-96-4 [RN]
MFCD24675265

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1243 (estimated with error: 89) NIST Spectra mainlib_249144
      1240 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 110 C; CAS no: 13643964; Active phase: SE-30; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Badings, H.T.; Maarse, H.; Kleipool, R.J.C.; Tas, A.C.; Neeter, R.; ten Noever de Brauw, M.C., Formation of odorous compounds from hydrogen sulphide and 2-butenal, Z. Lebensm. Unters. Forsch., 161, 1976, 53-59.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 116.5±13.0 °C
Index of Refraction: 1.565
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.08
ACD/KOC (pH 5.5): 308.52
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.08
ACD/KOC (pH 7.4): 308.52
Polar Surface Area: 42 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 143.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0512  (Modified Grain method)
    Subcooled liquid VP: 0.0601 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1514
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4902.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -4.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.6908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6849
 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):  8.01 Pa (0.0601 mm Hg)
  Log Koa (Koawin est  ): 6.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  7.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  6.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3517 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 0.808 (BCF = 6.422)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1007  hours   (41.94 days)
    Half-Life from Model Lake : 1.109E+004  hours   (461.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           2.72         1000       
   Water     32.3            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 414 hr




                    

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