ChemSpider 2D Image | 7-Thiabicyclo(2.2.1)heptane | C6H10S

7-Thiabicyclo(2.2.1)heptane

  • Molecular FormulaC6H10S
  • Average mass114.209 Da
  • Monoisotopic mass114.050323 Da
  • ChemSpider ID119872

More details:

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

7-Thiabicyclo(2.2.1)heptane
7-Thiabicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
7-Thiabicyclo[2.2.1]heptane [ACD/Index Name] [ACD/IUPAC Name]
7-Thiabicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
279-59-4 [RN]
28856-94-2 [RN]
2-Oxazolepropanamide, 4,5-diphenyl- [ACD/Index Name]
7-Thianorboranane
7-thianorbornane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 165.8±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 50.1±15.1 °C
Index of Refraction: 1.561
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.23
ACD/KOC (pH 5.5): 817.34
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.23
ACD/KOC (pH 7.4): 817.34
Polar Surface Area: 25 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 104.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1477
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.711E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -1.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4762
   Biowin6 (MITI Non-Linear Model):   0.4790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4349
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7410
     BioHC Half-Life (days)     :  55.0750

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  565 Pa (4.24 mm Hg)
  Log Koa (Koawin est  ): 3.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-009 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-007 
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0715 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 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 = 0.971 (BCF = 9.345)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000474 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.411  hours
    Half-Life from Model Lake :      115.9  hours   (4.829 days)

 Removal In Wastewater Treatment:
    Total removal:              19.37  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:               17.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.55            10.7         1000       
   Water     33              360          1000       
   Soil      63.3            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 236 hr

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