ChemSpider 2D Image | Euparotin | C20H24O7

Euparotin

  • Molecular FormulaC20H24O7
  • Average mass376.400 Da
  • Monoisotopic mass376.152191 Da
  • ChemSpider ID4444798

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aR,4R,6R,6aR,7R,9aS,9bS)-7,9a-Dihydroxy-9-methyl-3-methylene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3aR,4R,6R,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2Z)-2-methylbut-2-enoate
10191-01-2 [RN]
2-Butenoic acid, 2-methyl-, (3aR,4R,6R,6aR,7R,9aS,9bS)-3,3a,4,5,6a,7,9a,9b-octahydro-7,9a-dihydroxy-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2'-oxiran]-4-yl ester, (2Z)- [ACD/Index Name]
Euparotin
(1'S,2R,2'S,5'R,6'R,9'R,10'R)-2',5'-dihydroxy-3'-methyl-11'-methylidene-12'-oxo-13'-oxaspiro[oxirane-2,7'-tricyclo[8.3.0.02,6]tridecan]-3'-en-9'-yl (2Z)-2-methylbut-2-enoate
(3AR,4R,6R,6AR,7R,9AS,9BS)-7,9A-DIHYDROXY-9-METHYL-3-METHYLIDENE-2-OXO-3,3A,4,5,6A,7,9A,9B-OCTAHYDRO-2H-SPIRO[AZULENO[4,5-B]FURAN-6,2'-OXIRANE]-4-YL (2Z)-2-METHYLBUT-2-ENOATE
[(3Ar,4R,6R,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
2-BUTENOIC ACID,2-METHYL-,(2'R,3AR,4R,6AR,7R,9AS,9BS)-3,3A,4,5,6A,7,9A,9B-OCTAHYDRO-7,9A-DIHYDROXY-9-METHYL-3-METHYLENE-2-OXOSPIRO[AZULENO[4,5-B]FURAN-6(2H),2'-OXIRAN]-4-YLESTER, (2Z)-

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

C09434 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 217.6±25.0 °C
Index of Refraction: 1.599
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.34
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.34
Polar Surface Area: 106 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 274.5±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-013  (Modified Grain method)
    Subcooled liquid VP: 4.16E-011 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):  4457
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5355.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3602
   Biowin2 (Non-Linear Model)     :   0.5162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7053
   Biowin6 (MITI Non-Linear Model):   0.1474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  5.55E-009 Pa (4.16E-011 mm Hg)
  Log Koa (Koawin est  ): 13.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  541 
       Octanol/air (Koa) model:  5.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.9288 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.924999 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.727 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+012  hours   (4.264E+010 days)
    Half-Life from Model Lake : 1.116E+013  hours   (4.652E+011 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       0.000462        0.777        1000       
   Water     45.9            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 976 hr

Click to predict properties on the Chemicalize site


Advertisement