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Search term: MF = 'C_{8}H_{10}BrNOS'
ChemSpider 2D Image | Sulfoximine, N- (4-bromophenyl)-S,S-dimethyl- | C8H10BrNOS

Sulfoximine, N- (4-bromophenyl)-S,S-dimethyl-

  • Molecular FormulaC8H10BrNOS
  • Average mass248.140 Da
  • Monoisotopic mass246.966644 Da
  • ChemSpider ID286543

More details:

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

1-Brom-4-{[dimethyl(oxido)-λ6-sulfanyliden]amino}benzol [German] [ACD/IUPAC Name]
1-bromo-4-{[dimethyl(oxido)-λ4-sulfanylidene]amino}benzene
1-Bromo-4-{[dimethyl(oxido)-λ6-sulfanylidene]amino}benzene [ACD/IUPAC Name]
1-Bromo-4-{[diméthyl(oxydo)-λ6-sulfanylidène]amino}benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-[(dimethyloxidosulfanylidene)amino]- [ACD/Index Name]
Sulfoximine, N- (4-bromophenyl)-S,S-dimethyl-
[(4-bromophenyl)imino]dimethyl-λ6-sulfanone
56158-10-2 [RN]
MFCD30344805
Sulfoximine, N-(4-bromophenyl)-S,S-dimethyl-

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

NSC284650 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 328.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 152.3±28.4 °C
Index of Refraction: 1.567
Molar Refractivity: 56.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.42
ACD/KOC (pH 5.5): 624.16
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.42
ACD/KOC (pH 7.4): 624.16
Polar Surface Area: 38 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 171.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.000451 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):  145.7
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1935.3 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]:  2.801E-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)         :   0.5191
   Biowin2 (Non-Linear Model)     :   0.1004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.0601 Pa (0.000451 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0018 
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4681 E-12 cm3/molecule-sec
      Half-Life =     3.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.7
      Log Koc:  2.633 

 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 = 1.302 (BCF = 20.07)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       3294  hours   (137.3 days)
    Half-Life from Model Lake : 3.607E+004  hours   (1503 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.98            74           1000       
   Water     19.1            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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