ChemSpider 2D Image | 2-[(1R,2R,4R,7R)-3,8-Dioxatricyclo[5.1.0.0~2,4~]oct-5-en-5-yl]-4H-pyran-4-one | C11H8O4

2-[(1R,2R,4R,7R)-3,8-Dioxatricyclo[5.1.0.02,4]oct-5-en-5-yl]-4H-pyran-4-one

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID168133

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[(1R,2R,4R,7R)-3,8-Dioxatricyclo[5.1.0.02,4]oct-5-en-5-yl]-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(1R,2R,4R,7R)-3,8-Dioxatricyclo[5.1.0.02,4]oct-5-en-5-yl]-4H-pyran-4-one [ACD/IUPAC Name]
2-[(1R,2R,4R,7R)-3,8-Dioxatricyclo[5.1.0.02,4]oct-5-én-5-yl]-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-[(1R,2R,4R,7R)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-5-yl]- [ACD/Index Name]
(1α,2β,4β,7α)-(-)-2-(3,8-Dioxatricyclo(5.1.0.0(2,4))oct-5-en-5-yl)-4H-pyran-4-one
36431-52-4 [RN]
4H-Pyran-4-one, 2-(3,8-dioxatricyclo(5.1.0(sup 2,4))oct-5-en-5-yl)-, (1-α,2-β,4-β,7-α)-(-)-
Antibiotic LL-Z 1220
LL-Z 1220

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

Density: 1.6±0.1 g/cm3
Boiling Point: 432.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 199.7±28.8 °C
Index of Refraction: 1.674
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.44
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.44
Polar Surface Area: 51 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 129.6±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000284  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  5.671e+004
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5548e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -8.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3849
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3014
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4639
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 8.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5784 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.000876 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.013E+009  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  7.063E+008  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.002  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.010  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+007  hours   (8.961E+005 days)
    Half-Life from Model Lake : 2.346E+008  hours   (9.776E+006 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       0.000537        0.605        1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 972 hr

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