ChemSpider 2D Image | phomalactone | C8H10O3

phomalactone

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID4977067
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5S,6S)-5-Hydroxy-6-[(1E)-1-propen-1-yl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(5S,6S)-5-Hydroxy-6-[(1E)-1-propen-1-yl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(5S,6S)-5-Hydroxy-6-[(1E)-1-propén-1-yl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
28921-94-0 [RN]
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-[(1E)-1-propen-1-yl]-, (5S,6S)- [ACD/Index Name]
phomalactone
(+)-Phomalactone
(5S,6S)-5,6-dihydro-5-hydroxy-6-(1E)-1-propen-1-yl-2H-pyran-2-one
(5S,6S)-5-hydroxy-6-[(1E)-prop-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-(1E)-1-propenyl-, (5S,6S)-
More...

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

AIDS080553 [DBID]
AIDS-080553 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 301.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.8±6.0 kJ/mol
Flash Point: 135.4±20.7 °C
Index of Refraction: 1.611
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.85
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.85
Polar Surface Area: 47 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 120.2±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-005  (Modified Grain method)
    Subcooled liquid VP: 8.78E-005 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):  5e+005
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59907 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -6.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0071
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9837  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8084
   Biowin6 (MITI Non-Linear Model):   0.8022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8459
 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):  0.0117 Pa (8.78E-005 mm Hg)
  Log Koa (Koawin est  ): 6.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  5.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00917 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  4.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1256 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.7256 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0146 (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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+005  hours   (6297 days)
    Half-Life from Model Lake : 1.649E+006  hours   (6.87E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0676          1.21         1000       
   Water     42.2            360          1000       
   Soil      57.6            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 458 hr




                    

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