ChemSpider 2D Image | (-)-Corey lactone | C8H12O4

(-)-Corey lactone

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID2006592

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(-)-Corey lactone
(±)-Corey lactone diol
(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-on [German] [ACD/IUPAC Name]
(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one [ACD/IUPAC Name]
(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxyméthyl)hexahydro-2H-cyclopenta[b]furan-2-one [French] [ACD/IUPAC Name]
(3aR,4S,5R,6aS)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)- [ACD/Index Name]
32233-40-2 [RN]
54423-47-1 [RN]
More...

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

341576_ALDRICH [DBID]
ZINC04261954 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 406.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 172.9±16.7 °C
Index of Refraction: 1.546
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.74
Polar Surface Area: 67 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 126.0±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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-007  (Modified Grain method)
    Subcooled liquid VP: 3.16E-006 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):  1e+006
       log Kow used: -1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9261e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   4.35E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1572
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2788  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0046
   Biowin6 (MITI Non-Linear Model):   0.9164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2172
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 6.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  7.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  6.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7202 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.086E+006  hours   (1.703E+005 days)
    Half-Life from Model Lake : 4.458E+007  hours   (1.857E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00841         14.5         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr

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