ChemSpider 2D Image | 2-thien-2-yloxirane | C6H6OS

2-thien-2-yloxirane

  • Molecular FormulaC6H6OS
  • Average mass126.176 Da
  • Monoisotopic mass126.013931 Da
  • ChemSpider ID9041618

More details:

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

2-(2-Thienyl)oxiran [German] [ACD/IUPAC Name]
2-(2-Thienyl)oxirane [ACD/IUPAC Name]
2-(2-Thiényl)oxirane [French] [ACD/IUPAC Name]
2-thien-2-yloxirane
Thiophene, 2-oxiranyl- [ACD/Index Name]
2-(thiophen-2-yl)oxirane
2-tert-Butyl-4-nitroindole
66256-03-9 [RN]
MFCD09741384

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

Density: 1.3±0.1 g/cm3
Boiling Point: 206.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.9±21.8 °C
Index of Refraction: 1.603
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.32
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.32
Polar Surface Area: 41 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 97.9±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5957
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8781.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -3.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.4098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  74 Pa (0.555 mm Hg)
  Log Koa (Koawin est  ): 5.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-008 
       Octanol/air (Koa) model:  2.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-006 
       Mackay model           :  3.24E-006 
       Octanol/air (Koa) model:  2.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0409 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.39
      Log Koc:  1.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.385 (BCF = 2.427)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      125.9  hours   (5.247 days)
    Half-Life from Model Lake :       1468  hours   (61.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            11.1         1000       
   Water     39.5            360          1000       
   Soil      59              720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 369 hr

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