ChemSpider 2D Image | Dansylamidohexamethylamine | C18H27N3O2S

Dansylamidohexamethylamine

  • Molecular FormulaC18H27N3O2S
  • Average mass349.491 Da
  • Monoisotopic mass349.182404 Da
  • ChemSpider ID168117

More details:

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

1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-(dimethylamino)- [ACD/Index Name]
Dansylamidohexamethylamine
Monodansylhexamethylenediamine
N-(6-Aminohexyl)-5-(diméthylamino)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(6-Aminohexyl)-5-(dimethylamino)-1-naphthalenesulfonamide [ACD/IUPAC Name]
N-(6-Aminohexyl)-5-(dimethylamino)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
10121-91-2 [RN]
1-Naphthalenesulfonamide,N-(6-aminohexyl)-5-(dimethylamino)-
2951070 [Beilstein]
34995-01-2 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 84 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 298.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  123.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1965  (months      )
   Biowin4 (Primary Survey Model) :   3.0988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6373
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9554 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.116E+005
      Log Koc:  5.326 

 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 = 1.744 (BCF = 55.49)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+009  hours   (7.476E+007 days)
    Half-Life from Model Lake : 1.957E+010  hours   (8.156E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000111        1.95         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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