ChemSpider 2D Image | MFCD00019931 | C6H14OS

MFCD00019931

  • Molecular FormulaC6H14OS
  • Average mass134.240 Da
  • Monoisotopic mass134.076538 Da
  • ChemSpider ID19078

More details:






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

1-(Propylsulfinyl)propan [German] [ACD/IUPAC Name]
1-(Propylsulfinyl)propane [ACD/IUPAC Name]
1-(Propylsulfinyl)propane [French] [ACD/IUPAC Name]
1-(propylsulfinyl)propane|PROPYL SULFOXIDE
224-227-1 [EINECS]
4253-91-2 [RN]
Di-n-propyl sulfoxid [German]
dipropyl sulfoxide
ethylmethyl sulfoxide
MFCD00019931
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 75838 [DBID]
NSC75838 [DBID]
ZINC00394646 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 243.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 101.3±18.7 °C
Index of Refraction: 1.477
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.27
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.27
Polar Surface Area: 36 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 137.1±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.055e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -5.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5113
   Biowin6 (MITI Non-Linear Model):   0.6004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 5.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5538 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.02
      Log Koc:  1.748 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4406  hours   (183.6 days)
    Half-Life from Model Lake : 4.816E+004  hours   (2007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.397           3.19         1000       
   Water     44.7            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 365 hr




                    

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