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

(+)-?-decalactone

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID1363595
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-?-decalactone
(6R)-6-Pentyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6R)-6-Pentyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(6R)-6-Pentyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2825-91-4 [RN]
2H-Pyran-2-one, tetrahydro-6-pentyl-, (6R)- [ACD/Index Name]
(6R)-6-amyltetrahydropyran-2-one
(6R)-6-pentyl-2-tetrahydropyranone
(6R)-6-pentyloxan-2-one
(6R)-6-pentyltetrahydropyran-2-one
More...

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

37370L6J1V [DBID]
UNII:37370L6J1V [DBID]
UNII-37370L6J1V [DBID]
ZINC02031351 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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