ChemSpider 2D Image | [(Butylsulfinyl)methyl]benzene | C11H16OS

[(Butylsulfinyl)methyl]benzene

  • Molecular FormulaC11H16OS
  • Average mass196.309 Da
  • Monoisotopic mass196.092178 Da
  • ChemSpider ID2364966

More details:

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

(Butane-1-sulfinylmethyl)-benzene
[(Butylsulfinyl)methyl]benzene [ACD/IUPAC Name]
[(Butylsulfinyl)méthyl]benzène [French] [ACD/IUPAC Name]
[(Butylsulfinyl)methyl]benzol [German] [ACD/IUPAC Name]
2168-98-1 [RN]
Benzene, [(butylsulfinyl)methyl]- [ACD/Index Name]
[(BUTANE-1-SULFINYL)METHYL]BENZENE

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

BAS 00531921 [DBID]
MLS000527025 [DBID]
SMR000117499 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 361.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 172.7±22.1 °C
Index of Refraction: 1.559
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.31
ACD/KOC (pH 5.5): 437.23
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.31
ACD/KOC (pH 7.4): 437.23
Polar Surface Area: 36 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 181.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000318  (Modified Grain method)
    Subcooled liquid VP: 0.000825 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):  970.5
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  832.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.464E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -6.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8906
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0857  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.2046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2504
 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):  0.11 Pa (0.000825 mm Hg)
  Log Koa (Koawin est  ): 8.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  5.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000984 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.00466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8202 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1222
      Log Koc:  3.087 

 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 = 0.808 (BCF = 6.431)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.764E+004  hours   (3652 days)
    Half-Life from Model Lake : 9.562E+005  hours   (3.984E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           3.06         1000       
   Water     26.3            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 570 hr

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