ChemSpider 2D Image | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-5-one | C27H30O8

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

  • Molecular FormulaC27H30O8
  • Average mass482.522 Da
  • Monoisotopic mass482.194061 Da
  • ChemSpider ID106685

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-on [German] [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadéc-3-én-5-one [French] [ACD/IUPAC Name]
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
28164-88-7 [RN]
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4a R,5S,5aS,8aR,8bR,9R,10aR)- [ACD/Index Name]
(2S)-3aβ,3bβ,3cβ,4a,5,5a,8aα,9,10,10a-decahydro-5β,5aβ-dihydroxy-4aβ-hydroxymethyl-7,9α-dimethyl-10aβ-(1-methylethenyl)-2-phenyl-6H-2,8bα-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
(2S)-3aβ,3bβ,3cβ,4a,5,5a,8aα,9,10,10a-decahydro-5β,5aβ-dihydroxy-4aβ-hydroxymethyl-7,9α-dimethyl-10aβ-(1-methylethenyl)-2-phenyl-6H-2,8bα-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-oneDaphnetoxin
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]b
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4281932 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 674.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 228.5±25.0 °C
Index of Refraction: 1.674
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 846.08
ACD/KOC (pH 5.5): 4335.52
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 845.96
ACD/KOC (pH 7.4): 4334.92
Polar Surface Area: 118 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 326.7±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-017  (Modified Grain method)
    Subcooled liquid VP: 7.88E-015 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):  0.03097
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -15.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3389
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5870  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5660
 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):  1.05E-012 Pa (7.88E-015 mm Hg)
  Log Koa (Koawin est  ): 20.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+006 
       Octanol/air (Koa) model:  2.22E+008 
   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 = 312.1070 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.675 Min
   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]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.752E-003  L/mol-sec
  Ka Half-Life at pH 7:      58.532  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.685 (BCF = 484.7)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.742E+014  hours   (1.143E+013 days)
    Half-Life from Model Lake : 2.992E+015  hours   (1.246E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.001           0.655        1000       
   Water     2.7             4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  22.1            3.89e+004    0          
     Persistence Time: 9.03e+003 hr

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