ChemSpider 2D Image | (3aR,4R,5R,6R,9Z,11aR)-4-Hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-2,3,3a,4,5,6,7,8,11,11a-decahydrocyclodeca[b]furan-5-yl (2R,3R)-2,3-dimethyl-2-oxiranecarboxylate | C20H26O7

(3aR,4R,5R,6R,9Z,11aR)-4-Hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-2,3,3a,4,5,6,7,8,11,11a-decahydrocyclodeca[b]furan-5-yl (2R,3R)-2,3-dimethyl-2-oxiranecarboxylate

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID4953117

  • 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

(2R,3R)-2,3-Diméthyl-2-oxiranecarboxylate de (3aR,4R,5R,6R,9Z,11aR)-4-hydroxy-6,10-diméthyl-3-méthylène-2,8-dioxo-2,3,3a,4,5,6,7,8,11,11a-décahydrocyclodéca[b]furan-5-yle [French] [ACD/IUPAC Name]
(3aR,4R,5R,6R,9Z,11aR)-4-Hydroxy-6,10-dimethyl-3-methylen-2,8-dioxo-2,3,3a,4,5,6,7,8,11,11a-decahydrocyclodeca[b]furan-5-yl-(2R,3R)-2,3-dimethyl-2-oxirancarboxylat [German] [ACD/IUPAC Name]
(3aR,4R,5R,6R,9Z,11aR)-4-Hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-2,3,3a,4,5,6,7,8,11,11a-decahydrocyclodeca[b]furan-5-yl (2R,3R)-2,3-dimethyl-2-oxiranecarboxylate [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 2,3-dimethyl-, (3aR,4R,5R,6R,9Z,11aR)-2,3,3a,4,5,6,7,8,11,11a-decahydro-4-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca[b]furan-5-yl ester, (2R,3R)- [ACD/Index Name]
103425-22-5 [RN]
Oxiranecarboxylic acid, 2,3-dimethyl-, 2,3,3a,4,5,6,7,8,11,11a-decahydro-6,10-dimethyl-4-hydroxy-3-methylene-2,8-dioxocyclodeca(b)furan-5-yl ester, (3ar- (3aR*,4R*,5R*(2R*,3R*),6R*,9Z,11aR*))-
OXIRANECARBOXYLIC ACID,2,3-DIMETHYL-,(3AR,4R,5R,6R,9Z,11AR)-2,3,3A,4,5,6,7,8,11,11A-DECAHYDRO-4-HYDROXY-6,10-DIMETHYL-3-METHYLENE-2,8-DIOXOCYCLODECA[B]FURAN-5-YLESTER, (2R,3R)- (9CI)
Vicolide D

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

BRN 5633569 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 191.6±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.86
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 72.86
Polar Surface Area: 102 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 299.9±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 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):  1109
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.324E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -14.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5500
   Biowin2 (Non-Linear Model)     :   0.7869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7561
   Biowin6 (MITI Non-Linear Model):   0.1798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2130
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2841 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 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): 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 = 0.278 (BCF = 1.895)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+012  hours   (2.651E+011 days)
    Half-Life from Model Lake : 6.941E+013  hours   (2.892E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.62e-005       1.23         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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