ChemSpider 2D Image | (N,S-Dimethylsulfonimidoyl)benzene | C8H11NOS

(N,S-Dimethylsulfonimidoyl)benzene

  • Molecular FormulaC8H11NOS
  • Average mass169.244 Da
  • Monoisotopic mass169.056137 Da
  • ChemSpider ID453384

More details:

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

(N,S-Dimethylsulfonimidoyl)benzene [ACD/IUPAC Name]
(N,S-Diméthylsulfonimidoyl)benzène [French] [ACD/IUPAC Name]
(N,S-Dimethylsulfonimidoyl)benzol [German] [ACD/IUPAC Name]
Benzene, (N,S-dimethylsulfonimidoyl)- [ACD/Index Name]
R-(-)-N,S-Dimethyl-S-phenylsulfoximine
S-(-)-N,S-Dimethyl-S-phenylsulfoximine
(+)-(S)-N,S-dimethyl-S-phenylsulphoximine
(Dimethylsulfonimidoyl)benzene
(R)-(-)-N,S-DIMETHYL-S-PHENYLSULPHOXIMINE
(S)-(+)-N S-DIMETHYL-S-PHENYLSULPHOXIMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00396087 [DBID]
ZINC00396088 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 269.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 117.0±22.6 °C
    Index of Refraction: 1.523
    Molar Refractivity: 48.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.05
    ACD/KOC (pH 5.5): 206.66
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.05
    ACD/KOC (pH 7.4): 206.66
    Polar Surface Area: 38 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 36.0±7.0 dyne/cm
    Molar Volume: 158.7±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):  290.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00319  (Modified Grain method)
    Subcooled liquid VP: 0.00329 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) =  412.96 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]:  3.159E-006 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)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.9172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2506
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.439 Pa (0.00329 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000247 
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6137 E-12 cm3/molecule-sec
      Half-Life =     6.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.3
      Log Koc:  2.470 

 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:  3.16E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      242.5  hours   (10.1 days)
    Half-Life from Model Lake :       2754  hours   (114.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.83  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.39            159          1000       
   Water     24.5            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.317           3.24e+003    0          
     Persistence Time: 493 hr

    Click to predict properties on the Chemicalize site


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