ChemSpider 2D Image | (3R,7S)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,6,7-tetrahydro-4H,5H-pyrano[2,3-b]pyran-4,5-dione | C12H14O5

(3R,7S)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,6,7-tetrahydro-4H,5H-pyrano[2,3-b]pyran-4,5-dione

  • Molecular FormulaC12H14O5
  • Average mass238.237 Da
  • Monoisotopic mass238.084122 Da
  • ChemSpider ID8189992
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(3R,7S)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,6,7-tetrahydro-4H,5H-pyrano[2,3-b]pyran-4,5-dion [German] [ACD/IUPAC Name]
(3R,7S)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,6,7-tetrahydro-4H,5H-pyrano[2,3-b]pyran-4,5-dione [ACD/IUPAC Name]
(3R,7S)-3-Hydroxy-7-méthyl-2-[(1E)-1-propén-1-yl]-2,3,6,7-tétrahydro-4H,5H-pyrano[2,3-b]pyrane-4,5-dione [French] [ACD/IUPAC Name]
4H,5H-Pyrano[2,3-b]pyran-4,5-dione, 2,3,6,7-tetrahydro-3-hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-, (3R,7S)- [ACD/Index Name]
294660-43-8 [RN]
Trichodion

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

Density: 1.3±0.1 g/cm3
Boiling Point: 329.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.2±6.0 kJ/mol
Flash Point: 122.4±21.4 °C
Index of Refraction: 1.552
Molar Refractivity: 58.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.44
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.43
Polar Surface Area: 73 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 181.7±5.0 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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-008  (Modified Grain method)
    Subcooled liquid VP: 5.37E-007 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):  1.673e+005
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8699.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.427E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -8.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1118
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4732
   Biowin6 (MITI Non-Linear Model):   0.1244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6373
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 8.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  7.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.00578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.8529 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 314.4529 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.097 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.491 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.375000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    24.375000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    94.978 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    67.702 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.686 (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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+007  hours   (9.509E+005 days)
    Half-Life from Model Lake :  2.49E+008  hours   (1.037E+007 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       0.0025          0.547        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 568 hr




                    

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