ChemSpider 2D Image | 2-Propylthietane | C6H12S

2-Propylthietane

  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID137005

More details:

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

2-Propylthietan [German] [ACD/IUPAC Name]
2-Propylthietane [ACD/IUPAC Name]
2-Propylthiétane [French] [ACD/IUPAC Name]
Thietane, 2-propyl- [ACD/Index Name]
2-PROPYL-THIETANE
70678-49-8 [RN]
MFCD19707313

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

Density: 0.9±0.1 g/cm3
Boiling Point: 152.1±8.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 38.7±15.1 °C
Index of Refraction: 1.489
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.47
ACD/KOC (pH 5.5): 616.65
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.47
ACD/KOC (pH 7.4): 616.65
Polar Surface Area: 25 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 124.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  514.6
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -1.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5175
   Biowin6 (MITI Non-Linear Model):   0.5969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6079
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9904
     BioHC Half-Life (days)     :   9.7822

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  675 Pa (5.06 mm Hg)
  Log Koa (Koawin est  ): 4.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-009 
       Octanol/air (Koa) model:  2.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-007 
       Mackay model           :  3.56E-007 
       Octanol/air (Koa) model:  2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7439 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.377 (BCF = 23.83)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00108 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      108.8  hours   (4.532 days)

 Removal In Wastewater Treatment:
    Total removal:              33.31  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:               30.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.06            18.7         1000       
   Water     26.3            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.256           3.24e+003    0          
     Persistence Time: 262 hr

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