ChemSpider 2D Image | (1S,2R,5S,6S,7R)-5-Isopropyl-2-methyl-8-methylene-11-thiatricyclo[5.3.1.0~2,6~]undecane | C15H24S

(1S,2R,5S,6S,7R)-5-Isopropyl-2-methyl-8-methylene-11-thiatricyclo[5.3.1.02,6]undecane

  • Molecular FormulaC15H24S
  • Average mass236.416 Da
  • Monoisotopic mass236.159866 Da
  • ChemSpider ID137172

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,5S,6S,7R)-5-Isopropyl-2-methyl-8-methylen-11-thiatricyclo[5.3.1.02,6]undecan [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,7R)-5-Isopropyl-2-methyl-8-methylene-11-thiatricyclo[5.3.1.02,6]undecane [ACD/IUPAC Name]
(1S,2R,5S,6S,7R)-5-Isopropyl-2-méthyl-8-méthylène-11-thiatricyclo[5.3.1.02,6]undécane [French] [ACD/IUPAC Name]
4,8-Epithioazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, (1S,3aR,4S,8R,8aS)- [ACD/Index Name]
4,8-Epithioazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, (1S-(1α,3aα,4α,8α,8aα))-
4,8-EPITHIOAZULENE,DECAHYDRO-3A-METHYL-7-METHYLENE- 1-(1-METHYLETHYL)-,[1S-(1A,3AA,4A ,8A,8AA)]-
72445-42-2 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 311.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 131.5±18.7 °C
Index of Refraction: 1.539
Molar Refractivity: 72.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4146.35
ACD/KOC (pH 5.5): 13524.42
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4146.35
ACD/KOC (pH 7.4): 13524.42
Polar Surface Area: 25 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 232.3±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    Subcooled liquid VP: 0.00434 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):  0.713
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.152E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4511
   Biowin2 (Non-Linear Model)     :   0.1119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1680
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3720
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7996
     BioHC Half-Life (days)     : 630.3505

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 6.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  6.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  4.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7113 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.279E+004
      Log Koc:  4.631 

 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 = 3.443 (BCF = 2776)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.95  hours
    Half-Life from Model Lake :      150.2  hours   (6.259 days)

 Removal In Wastewater Treatment:
    Total removal:              88.40  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    81.47  percent
    Total to Air:                6.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           2.52         1000       
   Water     5.88            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  29.7            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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