ChemSpider 2D Image | N-(8-Aminooctyl)-5-(dimethylamino)-1-naphthalenesulfonamide | C20H31N3O2S

N-(8-Aminooctyl)-5-(dimethylamino)-1-naphthalenesulfonamide

  • Molecular FormulaC20H31N3O2S
  • Average mass377.544 Da
  • Monoisotopic mass377.213684 Da
  • ChemSpider ID117128

More details:

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

1-Naphthalenesulfonamide, N-(8-aminooctyl)-5-(dimethylamino)- [ACD/Index Name]
N-(8-Aminooctyl)-5-(diméthylamino)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(8-Aminooctyl)-5-(dimethylamino)-1-naphthalenesulfonamide [ACD/IUPAC Name]
N-(8-Aminooctyl)-5-(dimethylamino)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
77840-23-4 [RN]
Dns-dao
N-(8-AMINOOCTYL)-5-(DIMETHYLAMINO)NAPHTHALENE-1-SULFONAMIDE
N-(8-aminooctyl)-5-dimethylaminonaphthalene-1-sulfonamide
N-Dansyl-1,8-diaminooctane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.70
Polar Surface Area: 84 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 331.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-011  (Modified Grain method)
    Subcooled liquid VP: 8.85E-009 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):  12.1
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1345  (months      )
   Biowin4 (Primary Survey Model) :   3.0583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0172
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5853
 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):  1.18E-006 Pa (8.85E-009 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  80.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7815 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.199E+005
      Log Koc:  5.857 

 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 = 1.501 (BCF = 31.66)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+009  hours   (4.389E+007 days)
    Half-Life from Model Lake : 1.149E+010  hours   (4.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000721        1.9          1000       
   Water     8.34            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.69            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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