ChemSpider 2D Image | (18E)-4,6-Dihydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0~1,7~.0~3,8~]nonadeca-9,18-dien-14-one | C23H34O7

(18E)-4,6-Dihydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID8246416
  • Double-bond stereo - Double-bond stereo


More details:






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

(18E)-4,6-Dihydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-on [German] [ACD/IUPAC Name]
(18E)-4,6-Dihydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one [ACD/IUPAC Name]
(18E)-4,6-Dihydroxy-16-(1-hydroxyéthyl)-13-méthoxy-5,17,19-triméthyl-2,15-dioxatétracyclo[9.8.0.01,7.03,8]nonadéca-9,18-dién-14-one [French] [ACD/IUPAC Name]
11,14b-Epoxy-14bH-naphth[2,1-e]oxecin-6(7H)-one, 3,4,8,8a,10a,11,12,13,14,14a-decahydro-12,14-dihydroxy-4-(1-hydroxyethyl)-7-methoxy-1,3,13-trimethyl-, (1E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.7±6.0 kJ/mol
Flash Point: 214.8±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.56
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.56
Polar Surface Area: 105 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 331.7±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-016  (Modified Grain method)
    Subcooled liquid VP: 1.35E-013 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):  1470
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3181
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4670
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0477
 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):  1.8E-011 Pa (1.35E-013 mm Hg)
  Log Koa (Koawin est  ): 12.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+005 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.2899 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.004 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    :  18.17
      Log Koc:  1.259 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+011  hours   (8.456E+009 days)
    Half-Life from Model Lake : 2.214E+012  hours   (9.225E+010 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       0.0397          0.542        1000       
   Water     52              900          1000       
   Soil      47.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 619 hr




                    

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