ChemSpider 2D Image | 2,2-Dimethylthietane | C5H10S

2,2-Dimethylthietane

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID149842

More details:

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

2,2-Dimethylthietan [German] [ACD/IUPAC Name]
2,2-Dimethylthietane [ACD/IUPAC Name]
2,2-Diméthylthiétane [French] [ACD/IUPAC Name]
Thietane, 2,2-dimethyl- [ACD/Index Name]
55022-72-5 [RN]
MUSTELA (MAMMAL)UNIDENTIFIED FERRETS ARE INDEXED HEREMUSTELANE
Mustelan

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

Density: 0.9±0.1 g/cm3
Boiling Point: 112.5±9.0 °C at 760 mmHg
Vapour Pressure: 25.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 14.5±15.4 °C
Index of Refraction: 1.487
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.08
ACD/KOC (pH 5.5): 287.24
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.08
ACD/KOC (pH 7.4): 287.24
Polar Surface Area: 25 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 108.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1619
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1895.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -1.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5150
   Biowin2 (Non-Linear Model)     :   0.4587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5160
   Biowin6 (MITI Non-Linear Model):   0.6192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1027
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4081
     BioHC Half-Life (days)     :  25.5888

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.35E+003 Pa (25.1 mm Hg)
  Log Koa (Koawin est  ): 3.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-010 
       Octanol/air (Koa) model:  1.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-008 
       Mackay model           :  7.17E-008 
       Octanol/air (Koa) model:  8.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9392 E-12 cm3/molecule-sec
      Half-Life =     2.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.6
      Log Koc:  2.063 

 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 = 0.970 (BCF = 9.334)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000811 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.761  hours
    Half-Life from Model Lake :        104  hours   (4.333 days)

 Removal In Wastewater Treatment:
    Total removal:              27.33  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:               25.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.7            52           1000       
   Water     34.1            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 213 hr

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