ChemSpider 2D Image | 3,5-Diisobutyl-1,2,4-trithiolane | C10H20S3

3,5-Diisobutyl-1,2,4-trithiolane

  • Molecular FormulaC10H20S3
  • Average mass236.461 Da
  • Monoisotopic mass236.072708 Da
  • ChemSpider ID10475725

More details:

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

1,2,4-Trithiolane, 3,5-bis(2-methylpropyl)- [ACD/Index Name]
3,5-Diisobutyl-1,2,4-trithiolan [German] [ACD/IUPAC Name]
3,5-Diisobutyl-1,2,4-trithiolane [ACD/IUPAC Name]
3,5-Diisobutyl-1,2,4-trithiolane [French] [ACD/IUPAC Name]
92900-67-9 [RN]
[92900-67-9] [RN]
3,5-bis(2-methylpropyl)-1,2,4-Trithiolane
78448-46-1 [RN]
CIS-3,5-BIS(2-METHYLPROPYL)-1,2,4-TRITHIOLANE
MFCD10000648

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 138.3±21.9 °C
Index of Refraction: 1.530
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2583.28
ACD/KOC (pH 5.5): 9638.91
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2583.28
ACD/KOC (pH 7.4): 9638.91
Polar Surface Area: 76 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 229.1±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000691  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  1.534
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6350
   Biowin2 (Non-Linear Model)     :   0.4136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3170
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6514
     BioHC Half-Life (days)     :  44.8166

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 7.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 420.7935 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.301 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7143
      Log Koc:  3.854 

 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 = 3.143 (BCF = 1391)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.26  hours
    Half-Life from Model Lake :      382.7  hours   (15.95 days)

 Removal In Wastewater Treatment:
    Total removal:              77.55  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.48  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0251          0.61         1000       
   Water     10.7            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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