ChemSpider 2D Image | 3-[(3E)-5-{[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methoxy}-3-methyl-3-penten-1-yl]-2,2-dimethylthiirane | C20H32OS

3-[(3E)-5-{[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methoxy}-3-methyl-3-penten-1-yl]-2,2-dimethylthiirane

  • Molecular FormulaC20H32OS
  • Average mass320.533 Da
  • Monoisotopic mass320.217377 Da
  • ChemSpider ID8838881

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-[(3E)-5-{[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methoxy}-3-methyl-3-penten-1-yl]-2,2-dimethylthiiran [German] [ACD/IUPAC Name]
3-[(3E)-5-{[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methoxy}-3-methyl-3-penten-1-yl]-2,2-dimethylthiirane [ACD/IUPAC Name]
3-[(3E)-5-{[(1S,5R)-6,6-Diméthylbicyclo[3.1.1]hept-2-én-2-yl]méthoxy}-3-méthyl-3-pentén-1-yl]-2,2-diméthylthiirane [French] [ACD/IUPAC Name]
Thiirane, 3-[(3E)-5-[[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methoxy]-3-methyl-3-penten-1-yl]-2,2-dimethyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 397.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 194.1±23.2 °C
Index of Refraction: 1.521
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23403.42
ACD/KOC (pH 5.5): 46678.41
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23403.42
ACD/KOC (pH 7.4): 46678.41
Polar Surface Area: 35 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 322.0±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-006  (Modified Grain method)
    Subcooled liquid VP: 5.08E-005 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):  0.008646
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -2.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1203
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0579  (months      )
   Biowin4 (Primary Survey Model) :   3.0687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6523
 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):  0.00677 Pa (5.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000443 
       Octanol/air (Koa) model:  0.000656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.0499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0968 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 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): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.89E+004
      Log Koc:  4.838 

 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 = 4.724 (BCF = 5.298e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.81  hours
    Half-Life from Model Lake :        279  hours   (11.62 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00279         0.258        1000       
   Water     1.55            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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