ChemSpider 2D Image | Sulfoxide, butyl isopropyl | C7H16OS

Sulfoxide, butyl isopropyl

  • Molecular FormulaC7H16OS
  • Average mass148.266 Da
  • Monoisotopic mass148.092178 Da
  • ChemSpider ID468877

More details:

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

1-(Isopropylsulfinyl)butan [German] [ACD/IUPAC Name]
1-(Isopropylsulfinyl)butane [ACD/IUPAC Name]
1-(Isopropylsulfinyl)butane [French] [ACD/IUPAC Name]
Butane, 1-[(1-methylethyl)sulfinyl]- [ACD/Index Name]
Sulfoxide, butyl isopropyl
n-butyl isopropyl sulfoxide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 253.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 106.9±18.7 °C
Index of Refraction: 1.474
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.88
ACD/KOC (pH 5.5): 192.20
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.88
ACD/KOC (pH 7.4): 192.20
Polar Surface Area: 36 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 154.0±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7894
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.9397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.3758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1918
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 6.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  4.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  3.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1565 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.41
      Log Koc:  1.946 

 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 = 0.193 (BCF = 1.559)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3496  hours   (145.7 days)
    Half-Life from Model Lake : 3.824E+004  hours   (1593 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.366           2.94         1000       
   Water     41.8            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 374 hr

Click to predict properties on the Chemicalize site


Advertisement