ChemSpider 2D Image | 3,3-Dimethyl-1-(methylsulfanyl)butane | C7H16S

3,3-Dimethyl-1-(methylsulfanyl)butane

  • Molecular FormulaC7H16S
  • Average mass132.267 Da
  • Monoisotopic mass132.097275 Da
  • ChemSpider ID247403

More details:

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

3,3-Dimethyl-1-(methylsulfanyl)butan [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-(methylsulfanyl)butane [ACD/IUPAC Name]
3,3-Diméthyl-1-(méthylsulfanyl)butane [French] [ACD/IUPAC Name]
Butane, 3,3-dimethyl-1-(methylthio)- [ACD/Index Name]
15672-93-2 [RN]
15731-72-3 [RN]
3,3-dimethyl-1-methylsulfanylbutane
4-(HEXYLOXY)-4-OXOBUT-2-ENOICACID

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

NSC133275 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 145.6±8.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 26.2±10.8 °C
Index of Refraction: 1.449
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.93
ACD/KOC (pH 5.5): 1238.28
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.93
ACD/KOC (pH 7.4): 1238.28
Polar Surface Area: 25 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 158.1±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  147.1
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-003  atm-m3/mole
   Group Method:   9.52E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.619E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -0.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5006
   Biowin2 (Non-Linear Model)     :   0.3560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.5107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9760
     BioHC Half-Life (days)     :   9.4614

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  789 Pa (5.92 mm Hg)
  Log Koa (Koawin est  ): 4.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-009 
       Octanol/air (Koa) model:  3.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-007 
       Mackay model           :  3.04E-007 
       Octanol/air (Koa) model:  2.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6365 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.7
      Log Koc:  2.517 

 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 = 1.813 (BCF = 65)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.244  hours
    Half-Life from Model Lake :        110  hours   (4.584 days)

 Removal In Wastewater Treatment:
    Total removal:              79.67  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.18  percent
    Total to Air:               74.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.42            18.8         1000       
   Water     34.3            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 232 hr

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