ChemSpider 2D Image | Secosethukarailin | C23H30O8

Secosethukarailin

  • Molecular FormulaC23H30O8
  • Average mass434.479 Da
  • Monoisotopic mass434.194061 Da
  • ChemSpider ID558768

  • 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

(2R,5Z)-2-[(2S,4E)-2-Isopropényl-5-(méthoxycarbonyl)-7-oxo-4-octén-1-yl]-2-méthoxy-5-(2-oxopropylidène)-2,5-dihydro-3-furanecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Furancarboxylic acid, 2,5-dihydro-2-methoxy-2-[(2S,4E)-5-(methoxycarbonyl)-2-(1-methylethenyl)-7-oxo-4-octen-1-yl]-5-(2-oxopropylidene)-, methyl ester, (2R,5Z)- [ACD/Index Name]
3-furancarboxylic acid, 2,5-dihydro-2-methoxy-2-[(2S,4E)-5-(methoxycarbonyl)-2-(1-methylethenyl)-7-oxo-4-octenyl]-5-(2-oxopropylidene)-, methyl ester, (2R,5Z)-
Methyl (2R,5Z)-2-[(2S,4E)-2-isopropenyl-5-(methoxycarbonyl)-7-oxo-4-octen-1-yl]-2-methoxy-5-(2-oxopropylidene)-2,5-dihydro-3-furancarboxylate [ACD/IUPAC Name]
Methyl (2R,5Z)-2-methoxy-2-[(2S,4E)-5-(methoxycarbonyl)-7-oxo-2-(prop-1-en-2-yl)oct-4-en-1-yl]-5-(2-oxopropylidene)-2,5-dihydrofuran-3-carboxylate
methyl rel-(2R,5Z)-2-[(2S,4E)-2-isopropenyl-5-(methoxycarbonyl)-7-oxooct-4-en-1-yl]-2-methoxy-5-(2-oxopropylidene)-2,5-dihydrofuran-3-carboxylate
Methyl-(2R,5Z)-2-[(2S,4E)-2-isopropenyl-5-(methoxycarbonyl)-7-oxo-4-octen-1-yl]-2-methoxy-5-(2-oxopropyliden)-2,5-dihydro-3-furancarboxylat [German] [ACD/IUPAC Name]
Secosethukarailin
2-(2-Isopropenyl-5-methoxycarbonyl-7-oxo-oct-4-enyl)-2-methoxy-5-(2-oxo-propylidene)-2,5-dihydro-furan-3-carboxylic acid methyl ester
seco-sethukarailin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 250.2±30.2 °C
Index of Refraction: 1.512
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.52
ACD/KOC (pH 5.5): 501.14
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.52
ACD/KOC (pH 7.4): 501.14
Polar Surface Area: 105 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 374.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  7.82
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.101E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0241
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5440
   Biowin6 (MITI Non-Linear Model):   0.1387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3857
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 16.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.6950 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.528751 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.408 Hrs
   Fraction sorbed to airborne particulates (phi): 0.856 (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 :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.444 (BCF = 27.79)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.717E+011  hours   (3.632E+010 days)
    Half-Life from Model Lake :  9.51E+012  hours   (3.962E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       4.82e-008       0.674        1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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