ChemSpider 2D Image | Dansyl-L-methionine | C17H22N2O4S2

Dansyl-L-methionine

  • Molecular FormulaC17H22N2O4S2
  • Average mass382.498 Da
  • Monoisotopic mass382.102112 Da
  • ChemSpider ID134152

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Dansyl-dl-methionine
Dansyl-L-methionine
L-Methionine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]- [ACD/Index Name]
N-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}-L-methionin [German] [ACD/IUPAC Name]
N-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}-L-methionine [ACD/IUPAC Name]
N-{[5-(Diméthylamino)-1-naphtyl]sulfonyl}-L-méthionine [French] [ACD/IUPAC Name]
N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-methionine
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylsulfanylbutanoic acid
(2S)-2-[5-(DIMETHYLAMINO)NAPHTHALENE-1-SULFONAMIDO]-4-(METHYLSULFANYL)BUTANOIC ACID
17039-58-6 [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: 598.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.5±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.99
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 287.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  80.5
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.13 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 :   4.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -12.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4329
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2308
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9772
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2335 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7253
      Log Koc:  3.861 

 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: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.856E+011  hours   (1.19E+010 days)
    Half-Life from Model Lake : 3.115E+012  hours   (1.298E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       3.4e-005        2.25         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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