ChemSpider 2D Image | 1-Methyl-4-(S-methylsulfonimidoyl)benzene | C8H11NOS

1-Methyl-4-(S-methylsulfonimidoyl)benzene

  • Molecular FormulaC8H11NOS
  • Average mass169.244 Da
  • Monoisotopic mass169.056137 Da
  • ChemSpider ID264664

More details:

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

1-Methyl-4-(S-methylsulfonimidoyl)benzene [ACD/IUPAC Name]
1-Méthyl-4-(S-méthylsulfonimidoyl)benzène [French] [ACD/IUPAC Name]
1-Methyl-4-(S-methylsulfonimidoyl)benzol [German] [ACD/IUPAC Name]
22132-97-4 [RN]
Benzene, 1-methyl-4-(S-methylsulfonimidoyl)- [ACD/Index Name]
imino(methyl)(4-methylphenyl)-??-sulfanone
(R)-(-)-N,S-DIMETHYL-S-PHENYLSULPHOXIMINE
[22132-97-4] [RN]
1-(S-Methanesulfonimidoyl)-4-methylbenzene
imino(methyl)(4-methylphenyl)-λ6-sulfanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC172827 [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: 253.6±33.0 °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: 107.2±25.4 °C
Index of Refraction: 1.540
Molar Refractivity: 47.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
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: 49 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 150.8±7.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000211  (Modified Grain method)
    Subcooled liquid VP: 0.000807 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):  224.9
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.7654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.1747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  0.108 Pa (0.000807 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2851 E-12 cm3/molecule-sec
      Half-Life =     4.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.8
      Log Koc:  2.382 

 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 = 1.500 (BCF = 31.65)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       3647  hours   (152 days)
    Half-Life from Model Lake :  3.99E+004  hours   (1662 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.91            112          1000       
   Water     20.9            360          1000       
   Soil      77              720          1000       
   Sediment  0.27            3.24e+003    0          
     Persistence Time: 602 hr

Click to predict properties on the Chemicalize site


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