Found 236 results

Search term: MF = 'C_{9}H_{20}OS'
ChemSpider 2D Image | 1-[(R)-Methylsulfinyl]octane | C9H20OS

1-[(R)-Methylsulfinyl]octane

  • Molecular FormulaC9H20OS
  • Average mass176.320 Da
  • Monoisotopic mass176.123489 Da
  • ChemSpider ID7855628

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(R)-Methylsulfinyl]octan [German] [ACD/IUPAC Name]
1-[(R)-Methylsulfinyl]octane [ACD/IUPAC Name]
1-[(R)-Méthylsulfinyl]octane [French] [ACD/IUPAC Name]
Octane, 1-[(R)-(1R)-methylsulfinyl]- [ACD/Index Name]
93183-63-2 [RN]
AKOS004909001
MFCD30176848

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 293.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 131.3±18.7 °C
    Index of Refraction: 1.476
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.05
    ACD/KOC (pH 5.5): 1122.20
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.05
    ACD/KOC (pH 7.4): 1122.20
    Polar Surface Area: 36 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 186.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00998  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  735.8
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1446.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -4.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7720
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5343
   Biowin6 (MITI Non-Linear Model):   0.6179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5411
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 7.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  2.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.000221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.4029 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.5
      Log Koc:  2.526 

 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 = 1.006 (BCF = 10.14)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2161  hours   (90.04 days)
    Half-Life from Model Lake : 2.368E+004  hours   (986.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.339           3.27         1000       
   Water     29.2            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 438 hr

    Click to predict properties on the Chemicalize site


    Advertisement