ChemSpider 2D Image | MFCD00005163 | C6H10S

MFCD00005163

  • Molecular FormulaC6H10S
  • Average mass114.209 Da
  • Monoisotopic mass114.050323 Da
  • ChemSpider ID8891

More details:






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

1,2-Epithiocyclohexane
206-008-2 [EINECS]
286-28-2 [RN]
7-Thiabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
7-Thiabicyclo[4.1.0]heptane [ACD/Index Name] [ACD/IUPAC Name]
7-Thiabicyclo[4.1.0]heptane [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexene sulfide
MFCD00005163
(1S,6R)-7-thiabicyclo[4.1.0]heptane
[286-28-2]
More...

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

C102601_ALDRICH [DBID]
NSC 59716 [DBID]
NSC59716 [DBID]

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

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: 50.0±0.0 °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): 1.86
ACD/BCF (pH 5.5): 15.18
ACD/KOC (pH 5.5): 243.89
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.18
ACD/KOC (pH 7.4): 243.89
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) =  2.51

 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):  753.8
       log Kow used: 2.51 (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]:  9.230E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -1.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.223
      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  ): 4.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-009 
       Octanol/air (Koa) model:  4.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-007 
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  3.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2679 E-12 cm3/molecule-sec
      Half-Life =     1.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.524 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    :  292.9
      Log Koc:  2.467 

 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 = 1.234 (BCF = 17.14)
       log Kow used: 2.51 (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:              19.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:               17.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.86            31.1         1000       
   Water     25.3            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 303 hr




                    

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