ChemSpider 2D Image | Cyathiformine A | C12H14O7

Cyathiformine A

  • Molecular FormulaC12H14O7
  • Average mass270.235 Da
  • Monoisotopic mass270.073944 Da
  • ChemSpider ID8260012

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4R,5S,6S)-5-Hydroxy-4-[(3-méthoxy-3-oxo-1-propén-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-2-ène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid, 5-hydroxy-4-[[1-(methoxycarbonyl)ethenyl]oxy]-, methyl ester, (1R,4R,5S,6S)- [ACD/Index Name]
Cyathiformine A
Methyl (1R,4R,5S,6S)-5-hydroxy-4-[(3-methoxy-3-oxo-1-propen-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4R,5S,6S)-5-hydroxy-4-[(3-methoxy-3-oxo-1-propen-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-2-en-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 437.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 168.1±22.2 °C
Index of Refraction: 1.537
Molar Refractivity: 61.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.03
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.03
Polar Surface Area: 95 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 196.6±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-006  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  1.686e+005
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -12.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4313
   Biowin2 (Non-Linear Model)     :   0.8305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0250  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0257  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8289
   Biowin6 (MITI Non-Linear Model):   0.5032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5761
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8548 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.268749 E-17 cm3/molecule-sec
      Half-Life =     0.139 Days (at 7E11 mol/cm3)
      Half-Life =      3.326 Hrs
   Fraction sorbed to airborne particulates (phi): 0.102 (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 Kb for pH > 8 at 25 deg C :  5.472E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.014  years  
  Kb Half-Life at pH 7:      40.139  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.557E+003  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  5.995E+002  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      45.169  minutes  [cis-isomer]
  Ka Half-Life at pH 7:       3.211  hours    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+011  hours   (6.123E+009 days)
    Half-Life from Model Lake : 1.603E+012  hours   (6.679E+010 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       1.66e-007       1.63         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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