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Search term: MF = 'C_{15}H_{23}N_{3}O_{4}S'

ChemSpider 2D Image | 2-Nitro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzenesulfonamide | C15H23N3O4S

2-Nitro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzenesulfonamide

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID707197

More details:






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

2-Nitro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzenesulfonamide [ACD/IUPAC Name]
2-Nitro-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2-Nitro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2-Nitro-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
Benzenesulfonamide, 2-nitro-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
[(2-nitrophenyl)sulfonyl](2,2,6,6-tetramethyl(4-piperidyl))amine
2-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
401611-24-3 [RN]
AC1LFS9P
AGN-PC-0JWDBH
More...

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

AG-690/15431319 [DBID]
BAS 01926698 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 470.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.3±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.08
Polar Surface Area: 112 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 266.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  361.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0659
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8753  (months      )
   Biowin4 (Primary Survey Model) :   2.9832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7697
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 12.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8431 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.816E+004
      Log Koc:  4.259 

 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 = 1.016 (BCF = 10.37)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.082E+008  hours   (1.701E+007 days)
    Half-Life from Model Lake : 4.454E+009  hours   (1.856E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000124        2.74         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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