ChemSpider 2D Image | [(3-Methylbutyl)sulfinyl]benzene | C11H16OS

[(3-Methylbutyl)sulfinyl]benzene

  • Molecular FormulaC11H16OS
  • Average mass196.309 Da
  • Monoisotopic mass196.092178 Da
  • ChemSpider ID250001

More details:

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

[(3-Methylbutyl)sulfinyl]benzene [ACD/IUPAC Name]
[(3-Méthylbutyl)sulfinyl]benzène [French] [ACD/IUPAC Name]
[(3-Methylbutyl)sulfinyl]benzol [German] [ACD/IUPAC Name]
1918-88-3 [RN]
Benzene, [(3-methylbutyl)sulfinyl]- [ACD/Index Name]
(Isopentylsulfinyl)benzene
19279-81-3 [RN]
77919-66-5 [RN]

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

NSC138984 [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: 319.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 147.0±19.3 °C
Index of Refraction: 1.553
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.22
ACD/KOC (pH 5.5): 541.16
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.22
ACD/KOC (pH 7.4): 541.16
Polar Surface Area: 36 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 183.5±5.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000624  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  476.2
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3628.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -5.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7822
   Biowin2 (Non-Linear Model)     :   0.8829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.1490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3041
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 8.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  4.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5115 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1045
      Log Koc:  3.019 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.664E+004  hours   (1110 days)
    Half-Life from Model Lake : 2.907E+005  hours   (1.211E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.221           3.49         1000       
   Water     25.1            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 522 hr

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