ChemSpider 2D Image | 1-Isocyanobutyl 4-methylphenyl sulfone | C12H15NO2S

1-Isocyanobutyl 4-methylphenyl sulfone

  • Molecular FormulaC12H15NO2S
  • Average mass237.318 Da
  • Monoisotopic mass237.082352 Da
  • ChemSpider ID14292652

More details:

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

1-[(1-Isocyanobutyl)sulfonyl]-4-methylbenzene [ACD/IUPAC Name]
1-[(1-Isocyanobutyl)sulfonyl]-4-méthylbenzène [French] [ACD/IUPAC Name]
1-[(1-Isocyanobutyl)sulfonyl]-4-methylbenzol [German] [ACD/IUPAC Name]
1-Isocyanobutyl 4-methylphenyl sulfone
58379-82-1 [RN]
Benzene, 1-[(1-isocyanobutyl)sulfonyl]-4-methyl- [ACD/Index Name]
[58379-82-1] [RN]
1-((1-isocyanobutyl)sulfonyl)-4-methylbenzene
1-(1-Isocyanobutane-1-sulfonyl)-4-methylbenzene
1-(1-ISOCYANOBUTANESULFONYL)-4-METHYLBENZENE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 47 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000716 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):  183.1
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.5538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1290
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1109
 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):  0.0955 Pa (0.000716 mm Hg)
  Log Koa (Koawin est  ): 6.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5658 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2191
      Log Koc:  3.341 

 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 = 1.266 (BCF = 18.46)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      538.4  hours   (22.44 days)
    Half-Life from Model Lake :       6003  hours   (250.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.499           11.4         1000       
   Water     22.6            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 953 hr

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