ChemSpider 2D Image | 3-{[2-Amino-1-(4-azido-2-nitrophenyl)ethyl]disulfanyl}-1-(propionyloxy)-2,5-pyrrolidinedione | C15H16N6O6S2

3-{[2-Amino-1-(4-azido-2-nitrophenyl)ethyl]disulfanyl}-1-(propionyloxy)-2,5-pyrrolidinedione

  • Molecular FormulaC15H16N6O6S2
  • Average mass440.454 Da
  • Monoisotopic mass440.057281 Da
  • ChemSpider ID117966

More details:






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

2,5-Pyrrolidinedione, 3-[[2-amino-1-(4-azido-2-nitrophenyl)ethyl]dithio]-1-(1-oxopropoxy)- [ACD/Index Name]
3-{[2-Amino-1-(4-azido-2-nitrophenyl)ethyl]disulfanyl}-1-(propionyloxy)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-Amino-1-(4-azido-2-nitrophenyl)ethyl]disulfanyl}-1-(propionyloxy)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-Amino-1-(4-azido-2-nitrophényl)éthyl]disulfanyl}-1-(propionyloxy)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-((2-Nitro-4-azidophenyl)-2-aminoethyldithio)-N-succinimidyl propionate
3-{[2-AMINO-1-(4-AZIDO-2-NITROPHENYL)ETHYL]DISULFANYL}-1-(PROPANOYLOXY)PYRROLIDINE-2,5-DIONE
81705-07-9 [RN]
86427-71-6 [RN]
Napaetsp
N-Snap

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.38
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.22
ACD/KOC (pH 7.4): 199.73
Polar Surface Area: 198 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) =  -5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  826.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-020  (Modified Grain method)
    Subcooled liquid VP: 6.11E-017 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: -5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  632.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.912E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.97  (KowWin est)
  Log Kaw used:  -24.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3862
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0785  (months      )
   Biowin4 (Primary Survey Model) :   3.1457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0002
 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):  8.15E-015 Pa (6.11E-017 mm Hg)
  Log Koa (Koawin est  ): 18.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+008 
       Octanol/air (Koa) model:  5.69E+005 
   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 = 321.0579 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.987 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    :  216.5
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.147E+004  L/mol-sec
  Kb Half-Life at pH 8:       1.007  minutes
  Kb Half-Life at pH 7:      10.070  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+023  hours   (4.536E+021 days)
    Half-Life from Model Lake : 1.188E+024  hours   (4.948E+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       6.11e-009       0.799        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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