ChemSpider 2D Image | N-Cyclohexyl-4-methyl-3-nitrobenzenesulfonamide | C13H18N2O4S

N-Cyclohexyl-4-methyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC13H18N2O4S
  • Average mass298.358 Da
  • Monoisotopic mass298.098724 Da
  • ChemSpider ID2114029

More details:

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

134187-80-7 [RN]
Benzenesulfonamide, N-cyclohexyl-4-methyl-3-nitro- [ACD/Index Name]
N-Cyclohexyl-4-methyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-4-methyl-3-nitro-benzenesulfonamide
N-Cyclohexyl-4-méthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-methyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
[134187-80-7] [RN]
cyclohexyl[(4-methyl-3-nitrophenyl)sulfonyl]amine
MFCD00577548
N-cyclohexyl-4-methyl-3-nitro-1-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02206250 [DBID]
CBDivE_013617 [DBID]
ZINC03996081 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.1±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 75.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.34
    ACD/KOC (pH 5.5): 1124.04
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.31
    ACD/KOC (pH 7.4): 1123.79
    Polar Surface Area: 100 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 225.3±5.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  5.554
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -6.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3551
   Biowin2 (Non-Linear Model)     :   0.0407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1859
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5967
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6330 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1850
      Log Koc:  3.267 

 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 = 1.973 (BCF = 93.87)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+005  hours   (5741 days)
    Half-Life from Model Lake : 1.503E+006  hours   (6.263E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0702          7.41         1000       
   Water     13.2            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.888           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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