ChemSpider 2D Image | Methyl (1S,2S)-2-methoxy-4-{(S)-[(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]sulfinyl}-3-cyclohexene-1-carboxylate | C19H30O4S

Methyl (1S,2S)-2-methoxy-4-{(S)-[(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]sulfinyl}-3-cyclohexene-1-carboxylate

  • Molecular FormulaC19H30O4S
  • Average mass354.504 Da
  • Monoisotopic mass354.186493 Da
  • ChemSpider ID8959656

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S)-2-Méthoxy-4-{(S)-[(1S,2S,4S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yl]sulfinyl}-3-cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 2-methoxy-4-[(S)-[(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]sulfinyl]-, methyl ester, (1S,2S)- [ACD/Index Name]
Methyl (1S,2S)-2-methoxy-4-{(S)-[(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]sulfinyl}-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S)-2-methoxy-4-{(S)-[(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]sulfinyl}-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC 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: 479.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.84
ACD/KOC (pH 5.5): 1356.20
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.84
ACD/KOC (pH 7.4): 1356.20
Polar Surface Area: 72 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 300.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  13.79
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -9.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0377
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1231  (months      )
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8314
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3200 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 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): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1368
      Log Koc:  3.136 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.667 (BCF = 46.44)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.991E+007  hours   (2.496E+006 days)
    Half-Life from Model Lake : 6.536E+008  hours   (2.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000135        1.01         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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