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ChemSpider 2D Image | 5,5-Dimethyl-1,2,3-trithiane | C5H10S3

5,5-Dimethyl-1,2,3-trithiane

  • Molecular FormulaC5H10S3
  • Average mass166.328 Da
  • Monoisotopic mass165.994461 Da
  • ChemSpider ID122888

More details:

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

1,2,3-Trithiane, 5,5-dimethyl- [ACD/Index Name]
5,5-Dimethyl-1,2,3-trithian [German] [ACD/IUPAC Name]
5,5-Dimethyl-1,2,3-trithiane [ACD/IUPAC Name]
5,5-Diméthyl-1,2,3-trithiane [French] [ACD/IUPAC Name]
1,2,3-TRITHIANE,5,5-DIMETHYL-
13005-81-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 100.0±19.7 °C
Index of Refraction: 1.579
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.49
ACD/KOC (pH 5.5): 754.15
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.49
ACD/KOC (pH 7.4): 754.15
Polar Surface Area: 76 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 143.3±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0481  (Modified Grain method)
    Subcooled liquid VP: 0.0798 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  137.7
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.644E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -1.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4844
   Biowin2 (Non-Linear Model)     :   0.2542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3252
   Biowin6 (MITI Non-Linear Model):   0.2035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1027
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9281
     BioHC Half-Life (days)     :  84.7326

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.6 Pa (0.0798 mm Hg)
  Log Koa (Koawin est  ): 4.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-007 
       Octanol/air (Koa) model:  4.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  3.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 468.2562 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.446 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.2
      Log Koc:  2.595 

 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 = 1.705 (BCF = 50.67)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.707  hours
    Half-Life from Model Lake :      126.8  hours   (5.282 days)

 Removal In Wastewater Treatment:
    Total removal:              46.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     5.19  percent
    Total to Air:               41.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           0.548        1000       
   Water     20.2            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.603           8.1e+003     0          
     Persistence Time: 422 hr

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