ChemSpider 2D Image | 2,4-Dimethylthietane | C5H10S

2,4-Dimethylthietane

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID477163

More details:






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

2,4-Dimethylthietan [German] [ACD/IUPAC Name]
2,4-Dimethylthietane [ACD/IUPAC Name]
2,4-Diméthylthiétane [French] [ACD/IUPAC Name]
Thietane, 2,4-dimethyl- [ACD/Index Name]
43044-24-2 [RN]
THIETANE, 2,4-DIMETHYL-, TRANS-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 118.5±8.0 °C at 760 mmHg
Vapour Pressure: 19.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 18.6±15.1 °C
Index of Refraction: 1.481
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.17
ACD/KOC (pH 5.5): 360.15
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.17
ACD/KOC (pH 7.4): 360.15
Polar Surface Area: 25 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 110.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1737
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1345.8 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]:  1.610E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -1.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.3994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6358
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6992
     BioHC Half-Life (days)     :   5.0027

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.6E+003 Pa (19.5 mm Hg)
  Log Koa (Koawin est  ): 3.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-009 
       Octanol/air (Koa) model:  9.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-008 
       Mackay model           :  9.23E-008 
       Octanol/air (Koa) model:  7.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8531 E-12 cm3/molecule-sec
      Half-Life =     0.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.6
      Log Koc:  2.106 

 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 = 0.942 (BCF = 8.758)
       log Kow used: 2.13 (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:              27.30  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:               25.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.94            20           1000       
   Water     37.5            360          1000       
   Soil      54.4            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 193 hr




                    

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