ChemSpider 2D Image | Methyl (2R)-2-{(3S,6R)-6-[(3E)-6-(1-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}propanoate | C25H42O5

Methyl (2R)-2-{(3S,6R)-6-[(3E)-6-(1-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}propanoate

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID8725568
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2R)-2-{(3S,6R)-6-[(3E)-6-(1-Hydroxy-2,2-diméthyl-6-méthylènecyclohexyl)-4-méthyl-3-hexén-1-yl]-6-méthyl-1,2-dioxan-3-yl}propanoate de méthyle [French] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 6-[(3E)-6-(1-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexen-1-yl]-α,6-dimethyl-, methyl ester, (αR,3S,6R)- [ACD/Index Name]
Methyl (2R)-2-{(3S,6R)-6-[(3E)-6-(1-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}propanoate [ACD/IUPAC Name]
Methyl-(2R)-2-{(3S,6R)-6-[(3E)-6-(1-hydroxy-2,2-dimethyl-6-methylencyclohexyl)-4-methyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}propanoat [German] [ACD/IUPAC Name]
hurghaperoxide
methyl (2R)-2-{(3S,6R)-6-[(3E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl}propanoate
muqubilin B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.4±6.0 kJ/mol
Flash Point: 145.7±17.5 °C
Index of Refraction: 1.505
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 39045.45
ACD/KOC (pH 5.5): 67333.23
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 39045.45
ACD/KOC (pH 7.4): 67333.23
Polar Surface Area: 65 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 404.1±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-009 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):  0.0007577
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1687
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7691  (months      )
   Biowin4 (Primary Survey Model) :   3.0067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2806
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3153
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  68.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.0147 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.61E+005
      Log Koc:  5.207 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.209 (BCF = 1619)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.33E+004  hours   (3888 days)
    Half-Life from Model Lake : 1.018E+006  hours   (4.242E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00449         0.45         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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