ChemSpider 2D Image | DANSYL-L-PROLINE | C17H20N2O4S

DANSYL-L-PROLINE

  • Molecular FormulaC17H20N2O4S
  • Average mass348.417 Da
  • Monoisotopic mass348.114380 Da
  • ChemSpider ID599904

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

((5-(dimethylamino)naphthalen-1-yl)sulfonyl)-L-proline
1-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}-L-prolin [German] [ACD/IUPAC Name]
1-{[5-(Dimethylamino)-1-naphthyl]sulfonyl}-L-proline [ACD/IUPAC Name]
1-{[5-(Diméthylamino)-1-naphtyl]sulfonyl}-L-proline [French] [ACD/IUPAC Name]
1239-94-7 [RN]
42808-11-7 [RN]
DANSYL-L-PROLINE
L-Proline, 1-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]- [ACD/Index Name]
(2S)-1-[5-(DIMETHYLAMINO)NAPHTHALEN-1-YLSULFONYL]PYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-{[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}PYRROLIDINE-2-CARBOXYLIC ACID
More...

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

87778_FLUKA [DBID]
  • Miscellaneous

    • Stability:

      Stable. Store cold. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.2±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.26
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 251.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-011  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  126.7
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  470.33 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 :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4491
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1043
 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):  1.1E-006 Pa (8.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  4.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7536 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3185
      Log Koc:  3.503 

 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: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.002E+009  hours   (1.251E+008 days)
    Half-Life from Model Lake : 3.275E+010  hours   (1.365E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000481        2.47         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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