ChemSpider 2D Image | (1R,2R,5S)-2-Isopropyl-5-methylcyclohexyl (2Z)-3-[(S)-2-pyridinylsulfinyl]acrylate | C18H25NO3S

(1R,2R,5S)-2-Isopropyl-5-methylcyclohexyl (2Z)-3-[(S)-2-pyridinylsulfinyl]acrylate

  • Molecular FormulaC18H25NO3S
  • Average mass335.461 Da
  • Monoisotopic mass335.155518 Da
  • ChemSpider ID7851299
  • 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

(1R,2R,5S)-2-Isopropyl-5-methylcyclohexyl (2Z)-3-[(S)-2-pyridinylsulfinyl]acrylate [ACD/IUPAC Name]
(1R,2R,5S)-2-Isopropyl-5-methylcyclohexyl-(2Z)-3-[(S)-2-pyridinylsulfinyl]acrylat [German] [ACD/IUPAC Name]
(2Z)-3-[(S)-2-Pyridinylsulfinyl]acrylate de (1R,2R,5S)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(S)-2-pyridinylsulfinyl]-, (1R,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2Z)- [ACD/Index Name]
105802-70-8 [RN]
2-Propenoic acid, 3-(2-pyridinylsulfinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1S-(1α(Z(R*)),2β,5α))-
5-Methyl-2-(1-methylethyl)cyclohexyl 3-(2-pyridinylsulfinyl)-2-propenoate (1S-(1α(Z(R*)),2β,5α))-
Men-psa
menthyl 3-(2-pyridylsulfinyl)acrylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±23.2 °C
Index of Refraction: 1.565
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.48
ACD/KOC (pH 5.5): 1205.27
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.48
ACD/KOC (pH 7.4): 1205.27
Polar Surface Area: 75 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 286.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-008  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  3.073
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.912E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.6652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4740
 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):  0.00013 Pa (9.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  4.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1874 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.8474 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.307 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.766E+004
      Log Koc:  4.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.203E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.968  years  
  Kb Half-Life at pH 7:      99.676  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.936E+007  hours   (3.723E+006 days)
    Half-Life from Model Lake : 9.749E+008  hours   (4.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.000178        2.59         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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