Found 1905 results

Search term: MF = 'C_{16}H_{20}O_{3}S'
ChemSpider 2D Image | Bicyclo[2.2.2]oct-2-en-1-ylmethyl 4-methylbenzenesulfonate | C16H20O3S

Bicyclo[2.2.2]oct-2-en-1-ylmethyl 4-methylbenzenesulfonate

  • Molecular FormulaC16H20O3S
  • Average mass292.393 Da
  • Monoisotopic mass292.113312 Da
  • ChemSpider ID2081625

More details:

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

4-Méthylbenzènesulfonate de bicyclo[2.2.2]oct-2-én-1-ylméthyle [French] [ACD/IUPAC Name]
bicyclo[2.2.2]oct-2-en-1-ylmethyl 4-methylbenzene-1-sulfonate
Bicyclo[2.2.2]oct-2-en-1-ylmethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-2-en-1-ylmethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-2-ene-1-methanol, 4-methylbenzenesulfonate [ACD/Index Name]

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

CDS1_000029 [DBID]
DivK1c_001069 [DBID]
Maybridge1_002317 [DBID]
ZINC02154430 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 208.1±20.1 °C
Index of Refraction: 1.573
Molar Refractivity: 79.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.30
ACD/KOC (pH 5.5): 2362.58
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.30
ACD/KOC (pH 7.4): 2362.58
Polar Surface Area: 52 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 240.9±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-007  (Modified Grain method)
    Subcooled liquid VP: 9.16E-006 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):  2.247
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.955E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4791
   Biowin2 (Non-Linear Model)     :   0.0920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1374
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8133
 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):  0.00122 Pa (9.16E-006 mm Hg)
  Log Koa (Koawin est  ): 8.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0815 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.00872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0157 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.892E+004
      Log Koc:  4.770 

 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 = 2.710 (BCF = 512.6)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      682.8  hours   (28.45 days)
    Half-Life from Model Lake :       7592  hours   (316.3 days)

 Removal In Wastewater Treatment:
    Total removal:              52.32  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.79  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           3.31         1000       
   Water     15.4            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  9.84            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement