ChemSpider 2D Image | paeonilactone A | C10H14O4

paeonilactone A

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID8256975

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,3aR,6S,7aR)-6-Hydroxy-3,6-dimethyltetrahydro-1-benzofuran-2,5(3H,4H)-dion [German] [ACD/IUPAC Name]
(3R,3aR,6S,7aR)-6-Hydroxy-3,6-dimethyltetrahydro-1-benzofuran-2,5(3H,4H)-dione [ACD/IUPAC Name]
(3R,3aR,6S,7aR)-6-Hydroxy-3,6-diméthyltétrahydro-1-benzofurane-2,5(3H,4H)-dione [French] [ACD/IUPAC Name]
2,5(3H,4H)-Benzofurandione, tetrahydro-6-hydroxy-3,6-dimethyl-, (3R,3aR,6S,7aR)- [ACD/Index Name]
paeonilactone A
246161-86-4 [RN]
98751-79-2 [RN]
MFCD26406114

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 157.1±21.4 °C
Index of Refraction: 1.508
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.43
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.43
Polar Surface Area: 64 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 160.1±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-007  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  6.221e+005
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.8906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7291
   Biowin6 (MITI Non-Linear Model):   0.6469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0010
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000763 Pa (5.72E-006 mm Hg)
  Log Koa (Koawin est  ): 5.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  7.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  5.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9844 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.57E+004  hours   (2321 days)
    Half-Life from Model Lake : 6.077E+005  hours   (2.532E+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       0.196           15.1         1000       
   Water     47.7            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 866 hr

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