ChemSpider 2D Image | N-[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]-N~2~-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-alaninamide | C22H31ClN4O4S

N-[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]-N2-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-alaninamide

  • Molecular FormulaC22H31ClN4O4S
  • Average mass483.024 Da
  • Monoisotopic mass482.175446 Da
  • ChemSpider ID2338633
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

N-[(3S)-7-Amino-1-chlor-2-oxo-3-heptanyl]-N2-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-alaninamid [German] [ACD/IUPAC Name]
N-[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]-N2-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-alaninamide [ACD/IUPAC Name]
N-[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]-N2-{[5-(diméthylamino)-1-naphtyl]sulfonyl}-L-alaninamide [French] [ACD/IUPAC Name]
Propanamide, N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]-, (2S)- [ACD/Index Name]
(2S)-N-[(3S)-7-AMINO-1-CHLORO-2-OXOHEPTAN-3-YL]-2-[5-(DIMETHYLAMINO)NAPHTHALENE-1-SULFONAMIDO]PROPANAMIDE
70592-17-5 [RN]
DALCK
Dansyl-ala-lys-chloromethyl ketone
dansylalanyllysine chloromethyl ketone
Propanamide, N-(5-amino-1-(chloroacetyl)pentyl)-2-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)amino)-, (S-(R*,R*))-

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 128.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 379.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-016  (Modified Grain method)
    Subcooled liquid VP: 6.24E-013 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):  53.46
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7774.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.098E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3347
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0490
 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):  8.32E-011 Pa (6.24E-013 mm Hg)
  Log Koa (Koawin est  ): 19.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+004 
       Octanol/air (Koa) model:  8.81E+006 
   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 = 150.0913 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 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    :  1.207E+005
      Log Koc:  5.082 

 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 = 0.414 (BCF = 2.594)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.702E+016  hours   (2.792E+015 days)
    Half-Life from Model Lake : 7.311E+017  hours   (3.046E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.1e-007        1.71         1000       
   Water     38.6            4.32e+003    1000       
   Soil      61.3            8.64e+003    1000       
   Sediment  0.0982          3.89e+004    0          
     Persistence Time: 2.01e+003 hr




                    

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