ChemSpider 2D Image | 8-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-N-(4-fluorobenzyl)-8-oxooctanamide | C19H23FN2O5

8-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-N-(4-fluorobenzyl)-8-oxooctanamide

  • Molecular FormulaC19H23FN2O5
  • Average mass378.395 Da
  • Monoisotopic mass378.159088 Da
  • ChemSpider ID116167

More details:

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

8-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-N-(4-fluorbenzyl)-8-oxooctanamid [German] [ACD/IUPAC Name]
8-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-N-(4-fluorobenzyl)-8-oxooctanamide [ACD/IUPAC Name]
8-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-N-(4-fluorobenzyl)-8-oxooctanamide [French] [ACD/IUPAC Name]
Octanamide, 8-[(2,5-dioxo-1-pyrrolidinyl)oxy]-N-[(4-fluorophenyl)methyl]-8-oxo- [ACD/Index Name]
131865-53-7 [RN]
2,5-DIOXOPYRROLIDIN-1-YL 7-{[(4-FLUOROPHENYL)METHYL]CARBAMOYL}HEPTANOATE
N-Succinimidyl 8-((4'-fluorobenzyl)amino)suberate
Octanamide, 8-((2,5-dioxo-1-pyrrolidinyl)oxy)-N-((4-fluorophenyl)methyl)-8-oxo-
SFBS

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: 1.552
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.49
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.49
Polar Surface Area: 93 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 296.6±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-011 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):  1052
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  892.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -13.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9018  (months      )
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0435
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2049
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  70.3 
   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 =  40.7392 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.151 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    :  3.663E+004
      Log Koc:  4.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+012  hours   (1.109E+011 days)
    Half-Life from Model Lake : 2.903E+013  hours   (1.21E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000187        6.3          1000       
   Water     46.1            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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