ChemSpider 2D Image | 2,5-Dioxo-1-pyrrolidinyl N-(pentafluorobenzoyl)-L-methionylglycinate | C18H16F5N3O6S

2,5-Dioxo-1-pyrrolidinyl N-(pentafluorobenzoyl)-L-methionylglycinate

  • Molecular FormulaC18H16F5N3O6S
  • Average mass497.393 Da
  • Monoisotopic mass497.067993 Da
  • ChemSpider ID118433

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,5-Dioxo-1-pyrrolidinyl N-(pentafluorobenzoyl)-L-methionylglycinate [ACD/IUPAC Name]
2,5-Dioxo-1-pyrrolidinylN-(pentafluorbenzoyl)-L-methionylglycinat [German] [ACD/IUPAC Name]
Glycine, N-(2,3,4,5,6-pentafluorobenzoyl)-L-methionyl-, 2,5-dioxo-1-pyrrolidinyl ester [ACD/Index Name]
N-(Pentafluorobenzoyl)-L-méthionylglycinate de 2,5-dioxo-1-pyrrolidinyle [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-((N-(N-(pentafluorobenzoyl)-L-methionyl)glycyl)oxy)-
83800-45-7 [RN]
N-Pentafluorobenzoylmethionylglycine-N-hydroxysuccinimide ester
N-Pfb-met-gly-nhs
NPMGN

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 84.04
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 83.96
Polar Surface Area: 147 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 316.9±5.0 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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-017  (Modified Grain method)
    Subcooled liquid VP: 9.02E-014 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):  174.3
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.314e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -19.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.1189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0431  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2900
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7071
 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):  1.2E-011 Pa (9.02E-014 mm Hg)
  Log Koa (Koawin est  ): 18.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+005 
       Octanol/air (Koa) model:  8.07E+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 =  54.6216 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.871E+004
      Log Koc:  4.588 

 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: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+018  hours   (4.611E+016 days)
    Half-Life from Model Lake : 1.207E+019  hours   (5.03E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.54e-007       4.7          1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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