ChemSpider 2D Image | 5-(Dimethylamino)-3-{[methyl(propyl)amino]methyl}-1-naphthalenesulfonamide | C17H25N3O2S

5-(Dimethylamino)-3-{[methyl(propyl)amino]methyl}-1-naphthalenesulfonamide

  • Molecular FormulaC17H25N3O2S
  • Average mass335.464 Da
  • Monoisotopic mass335.166748 Da
  • ChemSpider ID134847

More details:






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

1-Naphthalenesulfonamide, 5-(dimethylamino)-3-[(methylpropylamino)methyl]- [ACD/Index Name]
5-(Diméthylamino)-3-{[méthyl(propyl)amino]méthyl}-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
5-(Dimethylamino)-3-{[methyl(propyl)amino]methyl}-1-naphthalenesulfonamide [ACD/IUPAC Name]
5-(Dimethylamino)-3-{[methyl(propyl)amino]methyl}-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
1-(5-Dimethylaminonaphthalene-1-sulfonamide)-3-N,N-dimethylaminopropane
1-NAPHTHALENESULFONAMIDE,5-(DIMETHYLAMINO)-N-[3-(DIMETHYLAMINO)PROPYL]-
30003-07-7 [RN]
N'-Dansyl-N,N-dimethyl-1,3-diaminopropane

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.1±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 60.46
Polar Surface Area: 75 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 280.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  612.4
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1773
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9482  (months      )
   Biowin4 (Primary Survey Model) :   2.7877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3697
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0644
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  2.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1200 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.466E+004
      Log Koc:  4.811 

 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 = 1.194 (BCF = 15.62)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+009  hours   (7.07E+007 days)
    Half-Life from Model Lake : 1.851E+010  hours   (7.713E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       3.9e-005        1.11         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr




                    

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