Found 13 results

Search term: MF = 'C_{24}H_{42}O_{6}S'
ChemSpider 2D Image | (1S,4E)-1-[(2R,2'R,5R)-5'-Oxooctahydro-2,2'-bifuran-5-yl]-4-pentadecen-1-yl methanesulfonate | C24H42O6S

(1S,4E)-1-[(2R,2'R,5R)-5'-Oxooctahydro-2,2'-bifuran-5-yl]-4-pentadecen-1-yl methanesulfonate

  • Molecular FormulaC24H42O6S
  • Average mass458.652 Da
  • Monoisotopic mass458.270203 Da
  • ChemSpider ID8775346

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4E)-1-[(2R,2'R,5R)-5'-Oxooctahydro-2,2'-bifuran-5-yl]-4-pentadecen-1-yl methanesulfonate [ACD/IUPAC Name]
(1S,4E)-1-[(2R,2'R,5R)-5'-Oxooctahydro-2,2'-bifuran-5-yl]-4-pentadecen-1-yl-methansulfonat [German] [ACD/IUPAC Name]
[2,2'-Bifuran]-5(2H)-one, hexahydro-5'-[(1S,4E)-1-[(methylsulfonyl)oxy]-4-pentadecen-1-yl]-, (2R,2'R,5'R)- [ACD/Index Name]
Méthanesulfonate de (1S,4E)-1-[(2R,2'R,5R)-5'-oxooctahydro-2,2'-bifuran-5-yl]-4-pentadécén-1-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 615.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.8±27.3 °C
Index of Refraction: 1.502
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14350.97
ACD/KOC (pH 5.5): 32891.46
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14350.97
ACD/KOC (pH 7.4): 32891.46
Polar Surface Area: 87 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 417.4±3.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.0194
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.2669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1149
 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):  1.06E-007 Pa (7.98E-010 mm Hg)
  Log Koa (Koawin est  ): 13.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  5.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3718 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.9718 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.167 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+005
      Log Koc:  5.066 

 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 = 2.656 (BCF = 452.4)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.379E+006  hours   (9.914E+004 days)
    Half-Life from Model Lake : 2.596E+007  hours   (1.082E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0245          1.15         1000       
   Water     5.95            900          1000       
   Soil      43              1.8e+003     1000       
   Sediment  51              8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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