ChemSpider 2D Image | (2S)-2-[(3S,6S)-6-Methyl-6-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}-1,2-dioxan-3-yl]propanoic acid | C24H40O4

(2S)-2-[(3S,6S)-6-Methyl-6-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}-1,2-dioxan-3-yl]propanoic acid

  • Molecular FormulaC24H40O4
  • Average mass392.572 Da
  • Monoisotopic mass392.292664 Da
  • ChemSpider ID553460
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-2-[(3S,6S)-6-Methyl-6-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}-1,2-dioxan-3-yl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[(3S,6S)-6-Methyl-6-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalinyl]ethyl}-1,2-dioxan-3-yl]propansäure [German] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, α,6-dimethyl-6-[2-[(1R,2R,4aS)-1,2,3,4,4a,5,6,7-octahydro-1,2,5,5-tetramethyl-1-naphthalenyl]ethyl]-, (αS,3S,6S)- [ACD/Index Name]
Acide (2S)-2-[(3S,6S)-6-méthyl-6-{2-[(1R,2R,4aS)-1,2,5,5-tétraméthyl-1,2,3,4,4a,5,6,7-octahydro-1-naphtalényl]éthyl}-1,2-dioxan-3-yl]propanoïque [French] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, α,6-dimethyl-6-[2-[(1R,2R,4aS)-1,2,3,4,4a,5,6,7-octahydro-1,2,5,5-tetramethyl-1-naphthalenyl]ethyl]-, (αS)- [ACD/Index Name]
2-{6-Methyl-6-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-yl)-ethyl]-[1,2]dioxan-3-yl}-propionic acid
Mycaperoxide H
rel-(2R)-2-(6-methyl-6-{2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-1,2-dioxan-3-yl)propanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 152.4±13.6 °C
Index of Refraction: 1.517
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 11480.21
ACD/KOC (pH 5.5): 13248.45
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 183.63
ACD/KOC (pH 7.4): 211.92
Polar Surface Area: 56 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 369.2±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.84E-007 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):  0.0004809
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028967 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.156E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -4.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0815
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0599  (months      )
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2464
 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):  3.79E-005 Pa (2.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0792 
       Octanol/air (Koa) model:  3.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.741 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0586 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.973E+005
      Log Koc:  5.776 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2096  hours   (87.33 days)
    Half-Life from Model Lake : 2.303E+004  hours   (959.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0135          1.43         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

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