ChemSpider 2D Image | (-)-?-decalactone | C10H18O2

(-)-?-decalactone

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID5028523
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-?-decalactone
(6S)-6-Pentyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-Pentyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-Pentyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(S)-(-)-δ-DECANOLACTONE
2H-Pyran-2-one, tetrahydro-6-pentyl-, (6S)- [ACD/Index Name]
59285-67-5 [RN]
(6R)-6-amyltetrahydropyran-2-one
(6R)-6-pentyl-2-tetrahydropyranone
(6R)-6-pentyloxan-2-one
More...

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

A88N4VIB38 [DBID]
UNII:A88N4VIB38 [DBID]
UNII-A88N4VIB38 [DBID]
ZINC02031351 [DBID]
ZINC04283873 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 267.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 106.1±15.9 °C
    Index of Refraction: 1.443
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.55
    ACD/KOC (pH 5.5): 717.52
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.55
    ACD/KOC (pH 7.4): 717.52
    Polar Surface Area: 26 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 30.2±3.0 dyne/cm
    Molar Volume: 181.1±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) =  2.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  283.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  18.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00475  (Modified Grain method)
        BP  (exp database):  117-120 @ 0.02 mm Hg deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  393.8
           log Kow used: 2.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  116.33 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.62E-004  atm-m3/mole
       Group Method:   2.39E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.702E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.57  (KowWin est)
      Log Kaw used:  -1.639  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.209
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9491
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2615  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1001  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8191
       Biowin6 (MITI Non-Linear Model):   0.9148
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3940
     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):  0.633 Pa (0.00475 mm Hg)
      Log Koa (Koawin est  ): 4.209
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.74E-006 
           Octanol/air (Koa) model:  3.97E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000171 
           Mackay model           :  0.000379 
           Octanol/air (Koa) model:  3.18E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  13.4335 E-12 cm3/molecule-sec
          Half-Life =     0.796 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.555 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000275 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  258.4
          Log Koc:  2.412 
    
     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 = 1.277 (BCF = 18.91)
           log Kow used: 2.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      4.528  hours
        Half-Life from Model Lake :      158.8  hours   (6.617 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.12  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.99  percent
        Total to Air:               10.03  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       4.06            19.1         1000       
       Water     25.9            208          1000       
       Soil      69.9            416          1000       
       Sediment  0.169           1.87e+003    0          
         Persistence Time: 240 hr
    
    
    
    
                        

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