ChemSpider 2D Image | 5-Chloro-N-heptyl-1-naphthalenesulfonamide | C17H22ClNO2S

5-Chloro-N-heptyl-1-naphthalenesulfonamide

  • Molecular FormulaC17H22ClNO2S
  • Average mass339.880 Da
  • Monoisotopic mass339.105988 Da
  • ChemSpider ID4988

More details:






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

102649-79-6 [RN]
1-Naphthalenesulfonamide, 5-chloro-N-heptyl- [ACD/Index Name]
5-Chlor-N-heptyl-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-heptyl-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
5-Chloro-N-heptyl-1-naphthalenesulfonamide [ACD/IUPAC Name]
5-Chloro-N-heptylnaphthalene-1-sulfonamide
N-(m-Heptyl)-5-chloro-1-naphthalenesulfonamide
n-(n-heptyl)-5-chloro-1-naphthalenesulfonamide
[102649-79-6]
'102649-79-6
More...

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

CCRIS 4693 [DBID]
NCGC00024585-01 [DBID]
SC10 [DBID]
SC-10 [DBID]
Tocris-0430 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31907]
    • Safety:

      20/21/22 Novochemy [NC-31907]
      20/21/36/37/39 Novochemy [NC-31907]
      GHS07; GHS09 Novochemy [NC-31907]
      H332; H403 Novochemy [NC-31907]
      P301+P310; P337+P313 Novochemy [NC-31907]
      R52/53 Novochemy [NC-31907]
      Warning Novochemy [NC-31907]
    • Bio Activity:

      Activator of protein kinase C. Tocris Bioscience 0430, 430
      Enzymes Tocris Bioscience 430
      Kinases Tocris Bioscience 430
      Protein Kinase C Tocris Bioscience 430
      Protein kinase C activator Tocris Bioscience 0430, 430

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.0±26.5 °C
Index of Refraction: 1.573
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26689.30
ACD/KOC (pH 5.5): 51281.07
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26686.37
ACD/KOC (pH 7.4): 51275.45
Polar Surface Area: 55 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 285.1±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.1169
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -4.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5117
   Biowin2 (Non-Linear Model)     :   0.1203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3801
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 10.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  0.00652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7452 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.637E+005
      Log Koc:  5.214 

 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 = 3.615 (BCF = 4117)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2943  hours   (122.6 days)
    Half-Life from Model Lake : 3.226E+004  hours   (1344 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  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       0.166           13           1000       
   Water     5.9             900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  45.5            8.1e+003     0          
     Persistence Time: 2.25e+003 hr




                    

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