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ChemSpider 2D Image | EK5700000 | C8H18OS

EK5700000

  • Molecular FormulaC8H18OS
  • Average mass162.293 Da
  • Monoisotopic mass162.107834 Da
  • ChemSpider ID15708

More details:

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

1-(butane-1-sulfinyl)butane
1-(Butylsulfinyl)butan [German] [ACD/IUPAC Name]
1-(Butylsulfinyl)butane [ACD/IUPAC Name]
1-(Butylsulfinyl)butane [French] [ACD/IUPAC Name]
2168-93-6 [RN]
218-511-4 [EINECS]
Butane, 1,1'-sulfinylbis- [ACD/Index Name]
Butyl sulfoxide
Dibutyl Sulfoxide
di-n-butyl sulfoxide
More...

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

AI3-62188 [DBID]
B102407_ALDRICH [DBID]
BRN 1747425 [DBID]
ZINC01545122 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 121.1±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.31
ACD/KOC (pH 5.5): 278.94
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.31
ACD/KOC (pH 7.4): 278.94
Polar Surface Area: 36 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 170.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0229  (Modified Grain method)
    MP  (exp database):  32.6 deg C
    Subcooled liquid VP: 0.0267 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):  2250
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4586.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.173E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -4.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4372  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5266
   Biowin6 (MITI Non-Linear Model):   0.6121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 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):  3.56 Pa (0.0267 mm Hg)
  Log Koa (Koawin est  ): 6.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-007 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-005 
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  9.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3799 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.6
      Log Koc:  2.280 

 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 = 0.628 (BCF = 4.243)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2754  hours   (114.7 days)
    Half-Life from Model Lake : 3.015E+004  hours   (1256 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.534           3.08         1000       
   Water     34.2            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0862          1.87e+003    0          
     Persistence Time: 262 hr

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