ChemSpider 2D Image | N-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}glutamic acid | C17H20N2O6S

N-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}glutamic acid

  • Molecular FormulaC17H20N2O6S
  • Average mass380.415 Da
  • Monoisotopic mass380.104218 Da
  • ChemSpider ID485768

More details:

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

Acide N-{[5-(diméthylamino)-1-naphtyl]sulfonyl}glutamique [French] [ACD/IUPAC Name]
Glutamic acid, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]- [ACD/Index Name]
N-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}glutamic acid [ACD/IUPAC Name]
N-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}glutaminsäure [German] [ACD/IUPAC Name]
N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}glutamic acid
2-(5-Dimethylamino-naphthalene-1-sulfonylamino)-pentanedioic acid
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanedioic acid
2-[5-(DIMETHYLAMINO)NAPHTHALENE-1-SULFONAMIDO]PENTANEDIOIC ACID
68973-58-0 [RN]
dansylglutamic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 617.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 327.3±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 267.8±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.47E-010 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):  1350
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  954.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -15.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5066
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8329  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0438
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7108
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  2.24E+004 
   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 = 103.8935 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   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    :  1.121E+004
      Log Koc:  4.050 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.078E+014  hours   (1.699E+013 days)
    Half-Life from Model Lake : 4.449E+015  hours   (1.854E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.49e-007       2.47         1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

Click to predict properties on the Chemicalize site


Advertisement