ChemSpider 2D Image | Microhelenin C | C20H26O5

Microhelenin C

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID4444820

  • 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

(2E)-2-Méthyl-2-buténoate de (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-triméthyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-décahydroazuléno[6,5-b]furan-4-yle [French] [ACD/IUPAC Name]
(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
11,13-Dihydrohelenalin tiglate
2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (2E)-
2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2E)- [ACD/Index Name]
63569-07-3 [RN]
Microhelenin C
(3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-2H,3H,3AH,4H,4AH,5H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL (2E)-2-METHYLBUT-2-ENOATE
(E)-(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methylbut-2-enoate
More...

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

C09509 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 494.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 216.0±28.8 °C
    Index of Refraction: 1.535
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.60
    ACD/KOC (pH 5.5): 544.28
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.60
    ACD/KOC (pH 7.4): 544.28
    Polar Surface Area: 70 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 42.9±5.0 dyne/cm
    Molar Volume: 294.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  46.41
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.449E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -7.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7539
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6694
   Biowin6 (MITI Non-Linear Model):   0.1534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0481
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 10.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.0078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2952 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  966.2
      Log Koc:  2.985 

 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 = 1.236 (BCF = 17.21)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+006  hours   (1.824E+005 days)
    Half-Life from Model Lake : 4.774E+007  hours   (1.989E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00705         1.33         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement