ChemSpider 2D Image | 2,5-Dioxo-1-pyrrolidinyl N-(4-azidobenzoyl)glycinate | C13H12N5O5

2,5-Dioxo-1-pyrrolidinyl N-(4-azidobenzoyl)glycinate

  • Molecular FormulaC13H12N5O5
  • Average mass317.257 Da
  • Monoisotopic mass317.076019 Da
  • ChemSpider ID2284680

More details:

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

2,5-Dioxo-1-pyrrolidinyl N-(4-azidobenzoyl)glycinate [ACD/IUPAC Name]
2,5-Dioxo-1-pyrrolidinyl-N-(4-azidobenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(4-azidobenzoyl)-, 2,5-dioxo-1-pyrrolidinyl ester [ACD/Index Name]
N-(4-Azidobenzoyl)glycinate de 2,5-dioxo-1-pyrrolidinyle [French] [ACD/IUPAC Name]
4-Azidobenzoylglycine N-hydroxysuccinimide ester
4-Azido-N-(2-((2,5-dioxo-1-pyrrolidinyl)oxy)-2-oxoethyl)benzamide
53122-84-2 [RN]
Benzamide, 4-azido-N-(2-((2,5-dioxo-1-pyrrolidinyl)oxy)-2-oxoethyl)-
Nhs-abg
N-Hydroxysuccinimidyl-4-azidobenzoyl glycine

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: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.63
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.63
Polar Surface Area: 105 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) =  -8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-018  (Modified Grain method)
    Subcooled liquid VP: 4.87E-015 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: -8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3723e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.11  (KowWin est)
  Log Kaw used:  -21.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.7650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0044
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7653
 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):  6.49E-013 Pa (4.87E-015 mm Hg)
  Log Koa (Koawin est  ): 13.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+006 
       Octanol/air (Koa) model:  2.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5097 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.031 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.355E+004  L/mol-sec
  Kb Half-Life at pH 8:      29.430  seconds
  Kb Half-Life at pH 7:       4.905  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -8.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+019  hours   (2.772E+018 days)
    Half-Life from Model Lake : 7.258E+020  hours   (3.024E+019 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       1.13e-007       10.1         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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