ChemSpider 2D Image | 5-Chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phenyl]amino}-2-oxoethyl)-4-hydroxy-3-pyrrolidinyl]-2-thiophenecarboxamide | C22H20ClFN4O4S

5-Chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phenyl]amino}-2-oxoethyl)-4-hydroxy-3-pyrrolidinyl]-2-thiophenecarboxamide

  • Molecular FormulaC22H20ClFN4O4S
  • Average mass490.935 Da
  • Monoisotopic mass490.087769 Da
  • ChemSpider ID10152348

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Pyrrolidineacetamide, 3-[[(5-chloro-2-thienyl)carbonyl]amino]-N-[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phenyl]-4-hydroxy-, (3S,4S)- [ACD/Index Name]
5-Chlor-N-[(3S,4S)-1-(2-{[2-fluor-4-(2-oxo-1(2H)-pyridinyl)phenyl]amino}-2-oxoethyl)-4-hydroxy-3-pyrrolidinyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phenyl]amino}-2-oxoethyl)-4-hydroxy-3-pyrrolidinyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phényl]amino}-2-oxoéthyl)-4-hydroxy-3-pyrrolidinyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide
5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenylamino)-2-oxoethyl)-4-hydroxypyrrolidin-3-yl)thiophene-2-carboxamide
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
H25

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

Density: 1.5±0.1 g/cm3
Boiling Point: 792.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 433.1±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.53
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 59.83
Polar Surface Area: 130 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 317.0±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-022  (Modified Grain method)
    Subcooled liquid VP: 9.52E-019 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):  58.19
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29640 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -22.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1053
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0891
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1183
 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):  1.27E-016 Pa (9.52E-019 mm Hg)
  Log Koa (Koawin est  ): 22.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+010 
       Octanol/air (Koa) model:  4.19E+009 
   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 = 150.1736 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  1916
      Log Koc:  3.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+021  hours   (5.844E+019 days)
    Half-Life from Model Lake :  1.53E+022  hours   (6.375E+020 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       2.21e-005       1.63         1000       
   Water     53.4            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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