ChemSpider 2D Image | N-Cyclohexyl-3-nitrobenzenesulfonamide | C12H16N2O4S

N-Cyclohexyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC12H16N2O4S
  • Average mass284.331 Da
  • Monoisotopic mass284.083069 Da
  • ChemSpider ID216385

More details:

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

Benzenesulfonamide, N-cyclohexyl-3-nitro- [ACD/Index Name]
N-Cyclohexyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
[93125-79-2] [RN]
93125-79-2 [RN]
98%
BENZENESULFONAMIDE,N-CYCLOHEXYL-3-NITRO-
MFCD00625663 [MDL number]
n-cyclohexyl 3-nitrobenzenesulfonamide
More...

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

NCIOpen2_002767 [DBID]
NSC61574 [DBID]
ZINC04369126 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58849
      36/37/38 Alfa Aesar H58849
      H315-H319-H335 Alfa Aesar H58849
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58849
      Warning Alfa Aesar H58849

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

Density: 1.4±0.1 g/cm3
Boiling Point: 444.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.5±29.3 °C
Index of Refraction: 1.593
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.59
ACD/KOC (pH 5.5): 695.18
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.56
ACD/KOC (pH 7.4): 694.90
Polar Surface Area: 100 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 209.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  19.64
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3071
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3203
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 9.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.000752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.0567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4131 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1119
      Log Koc:  3.049 

 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 = 1.551 (BCF = 35.57)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+005  hours   (6186 days)
    Half-Life from Model Lake :  1.62E+006  hours   (6.749E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0572          7.46         1000       
   Water     14.4            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


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