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ChemSpider 2D Image | 2,3-dimethyl-4-thianonane | C10H22S

2,3-dimethyl-4-thianonane

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID458026

More details:

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

1-[(3-Methyl-2-butanyl)sulfanyl]pentan [German] [ACD/IUPAC Name]
1-[(3-Methyl-2-butanyl)sulfanyl]pentane [ACD/IUPAC Name]
1-[(3-Méthyl-2-butanyl)sulfanyl]pentane [French] [ACD/IUPAC Name]
2,3-dimethyl-4-thianonane
Pentane, 1-[(1,2-dimethylpropyl)thio]- [ACD/Index Name]
n-pentyl 1,2-dimethylpropyl sulfide

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

Density: 0.8±0.1 g/cm3
Boiling Point: 212.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 76.4±10.8 °C
Index of Refraction: 1.453
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2232.02
ACD/KOC (pH 5.5): 8681.51
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2232.02
ACD/KOC (pH 7.4): 8681.51
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 208.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.67
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2914
   Biowin6 (MITI Non-Linear Model):   0.2867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0277
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0162
     BioHC Half-Life (days)     :  10.3803

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.3 Pa (0.347 mm Hg)
  Log Koa (Koawin est  ): 5.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-008 
       Octanol/air (Koa) model:  3.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-006 
       Mackay model           :  5.19E-006 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3034 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2389
      Log Koc:  3.378 

 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 = 2.920 (BCF = 831.2)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00758 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      126.5  hours   (5.272 days)

 Removal In Wastewater Treatment:
    Total removal:              85.98  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    50.33  percent
    Total to Air:               35.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            7.07         1000       
   Water     14.4            360          1000       
   Soil      75.9            720          1000       
   Sediment  8.57            3.24e+003    0          
     Persistence Time: 428 hr

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