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Search term: MF = 'C_{20}H_{26}O_{6}S'
ChemSpider 2D Image | (2E,6E)-8-Acetoxy-3,7-dimethyl-2,6-octadien-1-yl (phenylsulfonyl)acetate | C20H26O6S

(2E,6E)-8-Acetoxy-3,7-dimethyl-2,6-octadien-1-yl (phenylsulfonyl)acetate

  • Molecular FormulaC20H26O6S
  • Average mass394.482 Da
  • Monoisotopic mass394.145020 Da
  • ChemSpider ID9958885

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-8-Acetoxy-3,7-dimethyl-2,6-octadien-1-yl (phenylsulfonyl)acetate [ACD/IUPAC Name]
(2E,6E)-8-Acetoxy-3,7-dimethyl-2,6-octadien-1-yl-(phenylsulfonyl)acetat [German] [ACD/IUPAC Name]
(Phénylsulfonyl)acétate de (2E,6E)-8-acétoxy-3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
Acetic acid, 2-(phenylsulfonyl)-, (2E,6E)-8-(acetyloxy)-3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.6±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.14
ACD/KOC (pH 5.5): 3022.57
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.14
ACD/KOC (pH 7.4): 3022.57
Polar Surface Area: 95 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 339.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1.052
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.082E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0362
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5278
   Biowin6 (MITI Non-Linear Model):   0.2485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6650
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0759 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5829
      Log Koc:  3.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.974E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.303  hours  
  Kb Half-Life at pH 7:       8.043  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.454 (BCF = 284.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+007  hours   (4.964E+005 days)
    Half-Life from Model Lake :   1.3E+008  hours   (5.416E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0032          0.261        1000       
   Water     12.5            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  3.73            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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