ChemSpider 2D Image | 2-(Isobutylsulfanyl)butane | C8H18S

2-(Isobutylsulfanyl)butane

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID458045

More details:






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

2-(Isobutylsulfanyl)butan [German] [ACD/IUPAC Name]
2-(Isobutylsulfanyl)butane [ACD/IUPAC Name]
2-(Isobutylsulfanyl)butane [French] [ACD/IUPAC Name]
2,5-dimethyl-4-thiaheptane
Butane, 2-[(2-methylpropyl)thio]- [ACD/Index Name]
sec-Butyl isobutyl sulfide

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

Density: 0.8±0.1 g/cm3
Boiling Point: 171.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 45.9±10.8 °C
Index of Refraction: 1.449
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.96
ACD/KOC (pH 5.5): 2820.15
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.96
ACD/KOC (pH 7.4): 2820.15
Polar Surface Area: 25 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 175.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.53
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -0.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2761
   Biowin6 (MITI Non-Linear Model):   0.2768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8834
     BioHC Half-Life (days)     :   7.6455

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  347 Pa (2.6 mm Hg)
  Log Koa (Koawin est  ): 4.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-009 
       Octanol/air (Koa) model:  7.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-007 
       Mackay model           :  6.92E-007 
       Octanol/air (Koa) model:  5.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4773 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  687.9
      Log Koc:  2.838 

 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 = 2.163 (BCF = 145.7)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0043 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.399  hours
    Half-Life from Model Lake :      116.7  hours   (4.862 days)

 Removal In Wastewater Treatment:
    Total removal:              67.56  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    13.80  percent
    Total to Air:               53.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            7.67         1000       
   Water     19.2            360          1000       
   Soil      77.7            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 329 hr




                    

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