ChemSpider 2D Image | (2R,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2R)-1-hydroxy-2-propanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl 3-methylbutanoate | C25H42O6

(2R,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2R)-1-hydroxy-2-propanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl 3-methylbutanoate

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID9822573
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2R,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2R)-1-hydroxy-2-propanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl 3-methylbutanoate [ACD/IUPAC Name]
(2R,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2R)-1-hydroxy-2-propanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (2R,3S,4R,5R,6S,11R)-8-[(2S)-2-butanyl]-2-[(2R)-1-hydroxy-2-propanyl]-3,5,9,11-tétraméthyl-10-oxo-1,7-dioxaspiro[5.5]undéc-8-én-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 163.0±23.6 °C
Index of Refraction: 1.499
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3419.42
ACD/KOC (pH 5.5): 11781.42
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3419.42
ACD/KOC (pH 7.4): 11781.42
Polar Surface Area: 82 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 408.5±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 3.16E-010 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):  0.09026
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -11.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0002
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0384
 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):  4.21E-008 Pa (3.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.2 
       Octanol/air (Koa) model:  4.8E+004 
   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 = 182.8895 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 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    :  47.66
      Log Koc:  1.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      43.994  years  
  Kb Half-Life at pH 7:     439.938  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.627 (BCF = 4240)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.349E+010  hours   (9.787E+008 days)
    Half-Life from Model Lake : 2.563E+011  hours   (1.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.000859        0.486        1000       
   Water     4.94            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  39.5            8.1e+003     0          
     Persistence Time: 2.81e+003 hr




                    

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