ChemSpider 2D Image | (6R)-6-Hexyltetrahydro-2H-pyran-2-one | C11H20O2

(6R)-6-Hexyltetrahydro-2H-pyran-2-one

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID9610216
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6R)-6-Hexyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6R)-6-Hexyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(6R)-6-Hexyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 6-hexyltetrahydro-, (6R)- [ACD/Index Name]
(6R)-6-HEXYLOXAN-2-ONE
(R)-6-Hexyltetrahydro-2H-pyran-2-one
108861-12-7 [RN]
211-915-1 [EINECS]
710-04-3 [RN]
UNII-ERL32M2M38
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 291.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 113.0±15.9 °C
Index of Refraction: 1.446
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.74
ACD/KOC (pH 5.5): 1107.65
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.74
ACD/KOC (pH 7.4): 1107.65
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 197.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00196  (Modified Grain method)
    Subcooled liquid VP: 0.00212 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):  128.3
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8268
   Biowin6 (MITI Non-Linear Model):   0.9167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4200
 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):  0.283 Pa (0.00212 mm Hg)
  Log Koa (Koawin est  ): 4.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  9.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000383 
       Mackay model           :  0.000848 
       Octanol/air (Koa) model:  7.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8466 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 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 = 1.655 (BCF = 45.17)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.737  hours
    Half-Life from Model Lake :      154.6  hours   (6.441 days)

 Removal In Wastewater Treatment:
    Total removal:              18.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.66  percent
    Total to Air:               12.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            17.3         1000       
   Water     20              360          1000       
   Soil      77.2            720          1000       
   Sediment  0.374           3.24e+003    0          
     Persistence Time: 391 hr




                    

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