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Search term: MF = 'C_{8}H_{11}NO_{2}S'
ChemSpider 2D Image | 2,5-Xylenesulfonamide | C8H11NO2S

2,5-Xylenesulfonamide

  • Molecular FormulaC8H11NO2S
  • Average mass185.243 Da
  • Monoisotopic mass185.051056 Da
  • ChemSpider ID193525

More details:

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

2,5-Dimethylbenzenesulfonamide [ACD/IUPAC Name]
2,5-Dimethyl-benzenesulfonamide
2,5-Diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Xylenesulfonamide
6292-58-6 [RN]
Benzenesulfonamide, 2,5-dimethyl- [ACD/Index Name]
MFCD00086477 [MDL number]
2,5-dimethylbenzene-1-sulfonamide
6953-62-4 [RN]
More...

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

NSC9910 [DBID]
ZINC00409845 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 349.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.1±30.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 48.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.14
    ACD/KOC (pH 5.5): 96.14
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.13
    ACD/KOC (pH 7.4): 96.01
    Polar Surface Area: 69 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 150.9±3.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000637 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):  2912
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1028.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.207E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -4.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7687
   Biowin2 (Non-Linear Model)     :   0.8224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2686
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  0.0849 Pa (0.000637 mm Hg)
  Log Koa (Koawin est  ): 6.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-005 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  2.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6061 E-12 cm3/molecule-sec
      Half-Life =     6.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.1
      Log Koc:  2.600 

 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 = 0.428 (BCF = 2.679)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1552  hours   (64.65 days)
    Half-Life from Model Lake : 1.704E+004  hours   (710.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.32            160          1000       
   Water     38.9            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 802 hr

    Click to predict properties on the Chemicalize site


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