ChemSpider 2D Image | N-(2,2,6,6-Tetramethyl-4-piperidinyl)-2-naphthalenesulfonamide | C19H26N2O2S

N-(2,2,6,6-Tetramethyl-4-piperidinyl)-2-naphthalenesulfonamide

  • Molecular FormulaC19H26N2O2S
  • Average mass346.487 Da
  • Monoisotopic mass346.171509 Da
  • ChemSpider ID707232

More details:

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

2-Naphthalenesulfonamide, N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
N-(2,2,6,6-Tétraméthyl-4-pipéridinyl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(2,2,6,6-Tetramethyl-4-piperidinyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(2,2,6,6-Tetramethyl-4-piperidinyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
Naphthalene-2-sulfonic acid (2,2,6,6-tetramethyl-piperidin-4-yl)-amide
321713-78-4 [RN]
FODAXVASXALZRZ-UHFFFAOYSA-N
N-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)NAPHTHALENE-2-SULFONAMIDE

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

BAS 03193459 [DBID]
BIM-0046326.P001 [DBID]
CBMicro_046264 [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: 487.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.07
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 9.64
Polar Surface Area: 67 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 288.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.7E-008 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):  57.31
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.772E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3686
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0337  (months      )
   Biowin4 (Primary Survey Model) :   3.0842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8420
 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):  1.03E-005 Pa (7.7E-008 mm Hg)
  Log Koa (Koawin est  ): 12.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4090 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.713E+005
      Log Koc:  5.234 

 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 = 2.062 (BCF = 115.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+007  hours   (6.933E+005 days)
    Half-Life from Model Lake : 1.815E+008  hours   (7.563E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0048          2.61         1000       
   Water     9.38            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.01            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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