ChemSpider 2D Image | 4-Methyl-N-(2-methylsulfanyl-ethyl)-3-nitro-benzenesulfonamide | C10H14N2O4S2

4-Methyl-N-(2-methylsulfanyl-ethyl)-3-nitro-benzenesulfonamide

  • Molecular FormulaC10H14N2O4S2
  • Average mass290.359 Da
  • Monoisotopic mass290.039490 Da
  • ChemSpider ID2149058

More details:

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

4-Methyl-N-(2-methylsulfanyl-ethyl)-3-nitro-benzenesulfonamide
4-Methyl-N-[2-(methylsulfanyl)ethyl]-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[2-(méthylsulfanyl)éthyl]-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[2-(methylsulfanyl)ethyl]-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[2-(methylthio)ethyl]-3-nitro- [ACD/Index Name]
4-Methyl-N-[2-(methylsulfanyl)ethyl]-3-nitrobenzene-1-sulfonamide
4-methyl-N-[2-(methylthio)ethyl]-3-nitrobenzenesulfonamide
5872-93-5 [RN]

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

BAS 01988405 [DBID]
BIM-0036866.P001 [DBID]
CBMicro_036939 [DBID]
ZINC04974107 [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: 449.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.8±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.09
ACD/KOC (pH 5.5): 462.28
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.95
ACD/KOC (pH 7.4): 460.53
Polar Surface Area: 126 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 215.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  172.2
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -8.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3589
   Biowin2 (Non-Linear Model)     :   0.0454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1739
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 10.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.00632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6776 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2654
      Log Koc:  3.424 

 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 = 0.670 (BCF = 4.675)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+007  hours   (7.267E+005 days)
    Half-Life from Model Lake : 1.903E+008  hours   (7.928E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000921        11.3         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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