ChemSpider 2D Image | (1S,2R,5S,7R)-2-[(4S)-2,2-Diethyl-4-methyl-1,3-dioxolan-4-yl]-5-{[(4-methoxybenzyl)oxy]methyl}-11-oxatricyclo[5.3.1.0~1,5~]undecan-8-one | C27H38O6

(1S,2R,5S,7R)-2-[(4S)-2,2-Diethyl-4-methyl-1,3-dioxolan-4-yl]-5-{[(4-methoxybenzyl)oxy]methyl}-11-oxatricyclo[5.3.1.01,5]undecan-8-one

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID10150585
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,2R,5S,7R)-2-[(4S)-2,2-Diethyl-4-methyl-1,3-dioxolan-4-yl]-5-{[(4-methoxybenzyl)oxy]methyl}-11-oxatricyclo[5.3.1.01,5]undecan-8-on [German] [ACD/IUPAC Name]
(1S,2R,5S,7R)-2-[(4S)-2,2-Diethyl-4-methyl-1,3-dioxolan-4-yl]-5-{[(4-methoxybenzyl)oxy]methyl}-11-oxatricyclo[5.3.1.01,5]undecan-8-one [ACD/IUPAC Name]
(1S,2R,5S,7R)-2-[(4S)-2,2-Diéthyl-4-méthyl-1,3-dioxolan-4-yl]-5-{[(4-méthoxybenzyl)oxy]méthyl}-11-oxatricyclo[5.3.1.01,5]undécan-8-one [French] [ACD/IUPAC Name]
6H-3a,7-Epoxyazulen-6-one, 3-[(4S)-2,2-diethyl-4-methyl-1,3-dioxolan-4-yl]octahydro-8a-[[(4-methoxyphenyl)methoxy]methyl]-, (3R,3aS,7R,8aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 237.3±30.2 °C
Index of Refraction: 1.557
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 737.98
ACD/KOC (pH 5.5): 3931.41
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 737.98
ACD/KOC (pH 7.4): 3931.41
Polar Surface Area: 63 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 386.9±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  0.02331
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.029E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4572
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2220  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2074
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0143
 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-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 17.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  7.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8257 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.9
      Log Koc:  2.093 

 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 = 3.584 (BCF = 3836)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.207E+010  hours   (1.753E+009 days)
    Half-Life from Model Lake :  4.59E+011  hours   (1.912E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       3.41e-006       2.47         1000       
   Water     1.86            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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