ChemSpider 2D Image | (1R,3R,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.1~5,9~]icosan-11-one | C25H42O6

(1R,3R,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID7826967
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3R,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-on [German] [ACD/IUPAC Name]
(1R,3R,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one [ACD/IUPAC Name]
(1R,3R,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-méthoxy-18-méthyl-13-[(1E)-4-méthyl-1-pentén-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one [French] [ACD/IUPAC Name]
12,19,20-Trioxatricyclo[13.3.1.15,9]eicosan-11-one, 7-hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-, (1R,3R,5S,7S,9R,13R,15S,18S)- [ACD/Index Name]
CMLDBU00002594

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 194.8±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.58
ACD/KOC (pH 5.5): 2547.77
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.58
ACD/KOC (pH 7.4): 2547.77
Polar Surface Area: 74 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 399.4±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  3.916
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.575 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1704
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1867
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8808
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  1.41E+003 
   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 = 178.1978 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 185.7978 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  75.97
      Log Koc:  1.881 

 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 = 2.151 (BCF = 141.6)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.757E+010  hours   (2.399E+009 days)
    Half-Life from Model Lake :  6.28E+011  hours   (2.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0118          0.857        1000       
   Water     13.3            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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