Found 3 results

Search term: MF = 'C_{17}H_{17}N_{6}O_{4}S_{2}'
ChemSpider 2D Image | N-(4-Azidobenzoyl)glycyl-3-(2-pyridinyldisulfanyl)-L-alanine | C17H17N6O4S2

N-(4-Azidobenzoyl)glycyl-3-(2-pyridinyldisulfanyl)-L-alanine

  • Molecular FormulaC17H17N6O4S2
  • Average mass432.477 Da
  • Monoisotopic mass432.067444 Da
  • ChemSpider ID2301503

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alanine, N-(4-azidobenzoyl)glycyl-3-(2-pyridinyldithio)- [ACD/Index Name]
N-(4-Azidobenzoyl)glycyl-3-(2-pyridinyldisulfanyl)-L-alanin [German] [ACD/IUPAC Name]
N-(4-Azidobenzoyl)glycyl-3-(2-pyridinyldisulfanyl)-L-alanine [ACD/IUPAC Name]
N-(4-Azidobenzoyl)glycyl-3-(2-pyridinyldisulfanyl)-L-alanine [French] [ACD/IUPAC Name]
(2R)-2-{2-[(4-AZIDOPHENYL)FORMAMIDO]ACETAMIDO}-3-(PYRIDIN-2-YLDISULFANYL)PROPANOIC ACID
78196-39-1 [RN]
AGTC
L-Alanine, N-(N-(4-azidobenzoyl)glycyl)-3-(2-pyridinyldithio)-
N-(4-Azidobenzoylglycyl)-S-(2-thiopyridyl)cysteine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.01
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  882.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-022  (Modified Grain method)
    Subcooled liquid VP: 1.71E-018 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):  1e+006
       log Kow used: -5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84930 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 :   6.10E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.51  (KowWin est)
  Log Kaw used:  -24.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.7757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2832  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0719
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7868
 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):  2.28E-016 Pa (1.71E-018 mm Hg)
  Log Koa (Koawin est  ): 19.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+010 
       Octanol/air (Koa) model:  3.04E+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 = 258.4015 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.803 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    :  99.11
      Log Koc:  1.996 

 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: -5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+023  hours   (8.326E+021 days)
    Half-Life from Model Lake :  2.18E+024  hours   (9.083E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.41e-007       0.993        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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