ChemSpider 2D Image | (1S,2R,6R,8S,9R,12R,13S,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0~1,11~.0~4,10~.0~6,8~.0~13,15~]octadec-3-ene-5,16-dione | C23H28O7

(1S,2R,6R,8S,9R,12R,13S,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID16788289
  • defined stereocentres - 8 of 11 defined stereocentres


More details:






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

(1S,2R,6R,8S,9R,12R,13S,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-en-5,16-dion [German] [ACD/IUPAC Name]
(1S,2R,6R,8S,9R,12R,13S,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione [ACD/IUPAC Name]
(1S,2R,6R,8S,9R,12R,13S,17R)-9-Hydroxy-2-(2-méthoxy-2-propanyl)-17-(2-méthyl-1-propén-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadéc-3-ène-5,16-dione [French] [ACD/IUPAC Name]
2H-8,2a-(Epoxymethano)phenanthro[2,3-b:6,7-b']bisoxirene-2,5(3H)-dione, 1a,5a,6a,7,7a,7b,8,8a-octahydro-7-hydroxy-3-(1-methoxy-1-methylethyl)-10-(2-methyl-1-propen-1-yl)-, (2aS,3R,5aR,6aS,7R,8R,8aS,10 R)- [ACD/Index Name]
Hexacyclinol [Wiki]
rel-(1R,2S,6S,8R,9S,12S,13R,17S)-9-Hydroxy-2-(1-methoxy-1-methylethyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 214.8±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.47
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 74.47
Polar Surface Area: 98 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 302.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-013  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  356.1
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -18.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0356
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9349  (months      )
   Biowin4 (Primary Survey Model) :   2.9860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1497
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6628
 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):  1.33E-008 Pa (9.98E-011 mm Hg)
  Log Koa (Koawin est  ): 19.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  2.19E+007 
   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 = 244.4968 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   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 :  1.082E-004  L/mol-sec
  Ka Half-Life at pH 7:    2030.336  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.510 (BCF = 3.236)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+017  hours   (4.881E+015 days)
    Half-Life from Model Lake : 1.278E+018  hours   (5.325E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.15e-009       0.359        1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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