ChemSpider 2D Image | (2S)-2-Hexylthiirane | C8H16S

(2S)-2-Hexylthiirane

  • Molecular FormulaC8H16S
  • Average mass144.278 Da
  • Monoisotopic mass144.097275 Da
  • ChemSpider ID17206637

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hexylthiiran [German] [ACD/IUPAC Name]
(2S)-2-Hexylthiirane [ACD/IUPAC Name]
(2S)-2-Hexylthiirane [French] [ACD/IUPAC Name]
(S)-(-)-1 2-EPITHIOOCTANE 90
244221-84-9 [RN]
Thiirane, 2-hexyl-, (2S)- [ACD/Index Name]
(S)-(-)-1 2-EPITHIOOCTANE
(S)-(-)-1,2-Epithiooctane
(S)-(−)-1,2-Epithiooctane
(S)-(−)-Hexylthiirane

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

477311_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 192.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 61.1±15.1 °C
Index of Refraction: 1.491
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.07
ACD/KOC (pH 5.5): 2435.75
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.07
ACD/KOC (pH 7.4): 2435.75
Polar Surface Area: 25 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 156.3±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.79  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.85
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -1.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5626
   Biowin6 (MITI Non-Linear Model):   0.6535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4882
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1009
     BioHC Half-Life (days)     :  12.6145

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  95.9 Pa (0.719 mm Hg)
  Log Koa (Koawin est  ): 4.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-008 
       Octanol/air (Koa) model:  1.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-006 
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  1.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3054 E-12 cm3/molecule-sec
      Half-Life =     1.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.133 (BCF = 136)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.596  hours
    Half-Life from Model Lake :      118.1  hours   (4.922 days)

 Removal In Wastewater Treatment:
    Total removal:              51.27  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    14.34  percent
    Total to Air:               36.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.94            27.6         1000       
   Water     17.2            360          1000       
   Soil      77.7            720          1000       
   Sediment  1.11            3.24e+003    0          
     Persistence Time: 379 hr

Click to predict properties on the Chemicalize site


Advertisement