ChemSpider 2D Image | N-(2-hydroxy-3-naphthyloxypropyl)-N'-dansylethylenediamine | C27H31N3O4S

N-(2-hydroxy-3-naphthyloxypropyl)-N'-dansylethylenediamine

  • Molecular FormulaC27H31N3O4S
  • Average mass493.618 Da
  • Monoisotopic mass493.203522 Da
  • ChemSpider ID111427

More details:

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

(±)-5-(Dimethylamino)-N-(2-((2-hydroxy-3-(1-naphthalenyloxy)propyl)amino)ethyl)-1-naphthalenesulfonamide
1-Naphthalenesulfonamide, 5-(dimethylamino)-N-(2-((2-hydroxy-3-(1-naphthalenyloxy)propyl)amino)ethyl)-, (±)-
1-Naphthalenesulfonamide, 5-(dimethylamino)-N-[2-[[2-hydroxy-3-(1-naphthalenyloxy)propyl]amino]ethyl]- [ACD/Index Name]
5-(Dimethylamino)-N-(2-{[2-hydroxy-3-(1-naphthyloxy)propyl]amino}ethyl)-1-naphthalenesulfonamide [ACD/IUPAC Name]
5-(Dimethylamino)-N-(2-{[2-hydroxy-3-(1-naphthyloxy)propyl]amino}ethyl)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
5-(Diméthylamino)-N-(2-{[2-hydroxy-3-(1-naphtyloxy)propyl]amino}éthyl)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(2-hydroxy-3-naphthyloxypropyl)-N'-dansylethylenediamine
1-((2-(5-Dimethylamino)naphthalene-1-sulfonylaminoethyl)amino)-3-(1-naphthaleneoxy)-2-propanol
5-(Dimethylamino)-N-(2-((2-hydroxy-3-(naphthalen-1-yloxy)propyl)amino)ethyl)naphthalene-1-sulfonamide
65118-46-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 730.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 395.5±35.7 °C
Index of Refraction: 1.656
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 4.94
ACD/KOC (pH 5.5): 20.47
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 246.43
ACD/KOC (pH 7.4): 1021.35
Polar Surface Area: 99 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 387.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-019  (Modified Grain method)
    Subcooled liquid VP: 5.88E-016 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):  0.5931
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.439E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -18.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.1483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9798  (months      )
   Biowin4 (Primary Survey Model) :   3.0974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1969
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2123
 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):  7.84E-014 Pa (5.88E-016 mm Hg)
  Log Koa (Koawin est  ): 21.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+007 
       Octanol/air (Koa) model:  1.78E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.0021 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.448 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.078E+005
      Log Koc:  5.907 

 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 = 1.374 (BCF = 23.64)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+017  hours   (4.633E+015 days)
    Half-Life from Model Lake : 1.213E+018  hours   (5.054E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000185        0.815        1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.873           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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