ChemSpider 2D Image | MFCD18252878 | C10H18S

MFCD18252878

  • Molecular FormulaC10H18S
  • Average mass170.315 Da
  • Monoisotopic mass170.112915 Da
  • ChemSpider ID10422447

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4S,5R)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1R,4S,5R)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,4S,5R)-4,7,7-Triméthyl-6-thiabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
227-219-6 [EINECS]
5718-75-2 [RN]
6-Thiabicyclo[3.2.1]octane, 4,7,7-trimethyl-, (1R,4S,5R)- [ACD/Index Name]
exo-(-)-4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
Isothiocineole
MFCD18252878
(1R,4R,5R)-4,7,7-TRIMETHYL-6-THIABICYCLO(3.2.1)OCTANE
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 79.0±15.4 °C
Index of Refraction: 1.493
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 777.55
ACD/KOC (pH 5.5): 4081.16
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 777.55
ACD/KOC (pH 7.4): 4081.16
Polar Surface Area: 25 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 180.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.191  (Modified Grain method)
    Subcooled liquid VP: 0.21 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):  25.98
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -1.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4825
   Biowin2 (Non-Linear Model)     :   0.2436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0633
     BioHC Half-Life (days)     : 115.6841

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28 Pa (0.21 mm Hg)
  Log Koa (Koawin est  ): 5.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  3.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-006 
       Mackay model           :  8.57E-006 
       Octanol/air (Koa) model:  2.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8294 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2149
      Log Koc:  3.332 

 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 = 2.341 (BCF = 219.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.852  hours
    Half-Life from Model Lake :      129.6  hours   (5.401 days)

 Removal In Wastewater Treatment:
    Total removal:              51.86  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    23.54  percent
    Total to Air:               28.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.843           9.94         1000       
   Water     10.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 841 hr

Click to predict properties on the Chemicalize site


Advertisement