ChemSpider 2D Image | Methyl N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-[(4-fluorophenyl)carbamothioyl]glycinate | C20H18FN3O4S

Methyl N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-[(4-fluorophenyl)carbamothioyl]glycinate

  • Molecular FormulaC20H18FN3O4S
  • Average mass415.438 Da
  • Monoisotopic mass415.100189 Da
  • ChemSpider ID2147805

More details:

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

Glycine, N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-[[(4-fluorophenyl)amino]thioxomethyl]-, methyl ester [ACD/Index Name]
Methyl N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-[(4-fluorophenyl)carbamothioyl]glycinate [ACD/IUPAC Name]
Methyl-N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-[(4-fluorphenyl)carbamothioyl]glycinat [German] [ACD/IUPAC Name]
N-(2,5-Dioxo-1-phényl-3-pyrrolidinyl)-N-[(4-fluorophényl)carbamothioyl]glycinate de méthyle [French] [ACD/IUPAC Name]
METHYL 2-[(2,5-DIOXO-1-PHENYLPYRROLIDIN-3-YL)-[(4-FLUOROPHENYL)CARBAMOTHIOYL]AMINO]ACETATE
methyl N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-{[(4-fluorophenyl)amino]carbonothioyl}glycinate

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

MLS000570434 [DBID]
SMR000193398 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.5±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.65
ACD/KOC (pH 5.5): 214.01
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.64
ACD/KOC (pH 7.4): 213.81
Polar Surface Area: 111 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 289.6±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  329
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2522
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1199
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3348
 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):  5.88E-009 Pa (4.41E-011 mm Hg)
  Log Koa (Koawin est  ): 11.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  510 
       Octanol/air (Koa) model:  0.0764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2485 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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    :  907.6
      Log Koc:  2.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.087 (BCF = 1.222)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+009  hours   (6.042E+007 days)
    Half-Life from Model Lake : 1.582E+010  hours   (6.591E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0782          1.96         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 897 hr

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