ChemSpider 2D Image | O-[(1S,2R,6R,7S,8R)-Tricyclo[5.2.1.0~2,6~]dec-8-yl] hydrogen carbonodithioate | C11H16OS2

O-[(1S,2R,6R,7S,8R)-Tricyclo[5.2.1.02,6]dec-8-yl] hydrogen carbonodithioate

  • Molecular FormulaC11H16OS2
  • Average mass228.374 Da
  • Monoisotopic mass228.064255 Da
  • ChemSpider ID5036469
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

Carbonodithioic acid, O-[(3aR,4S,5R,7S,7aR)-octahydro-4,7-methano-1H-inden-5-yl] ester [ACD/Index Name]
Hydrogénocarbonodithioate de O-[(1S,2R,6R,7S,8R)-tricyclo[5.2.1.02,6]déc-8-yle] [French] [ACD/IUPAC Name]
O-[(1S,2R,6R,7S,8R)-Tricyclo[5.2.1.02,6]dec-8-yl] hydrogen carbonodithioate [ACD/IUPAC Name]
O-[(1S,2R,6R,7S,8R)-Tricyclo[5.2.1.02,6]dec-8-yl]hydrogencarbonodithioat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 303.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 137.5±23.2 °C
Index of Refraction: 1.610
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 22.28
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 80 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 183.0±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):  319.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000164  (Modified Grain method)
    Subcooled liquid VP: 0.000673 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):  74.91
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.579E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6388
   Biowin2 (Non-Linear Model)     :   0.4417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4333
 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):  0.0897 Pa (0.000673 mm Hg)
  Log Koa (Koawin est  ): 6.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  3.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0693 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.83
      Log Koc:  1.850 

 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 = 1.660 (BCF = 45.72)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.69  hours   (1.779 days)
    Half-Life from Model Lake :      592.5  hours   (24.69 days)

 Removal In Wastewater Treatment:
    Total removal:               7.41  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.16  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.246           4.75         1000       
   Water     18.1            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.482           8.1e+003     0          
     Persistence Time: 984 hr




                    

Click to predict properties on the Chemicalize site






Advertisement