ChemSpider 2D Image | N-(1-Cyanocyclopropyl)-3-({[(2S)-5-oxo-2-pyrrolidinyl]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide | C20H22F4N4O4S

N-(1-Cyanocyclopropyl)-3-({[(2S)-5-oxo-2-pyrrolidinyl]methyl}sulfonyl)-N2-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide

  • Molecular FormulaC20H22F4N4O4S
  • Average mass490.472 Da
  • Monoisotopic mass490.129791 Da
  • ChemSpider ID10015438

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

N-(1-Cyancyclopropyl)-3-({[(2S)-5-oxo-2-pyrrolidinyl]methyl}sulfonyl)-N2-[(1S)-2,2,2-trifluor-1-(4-fluorphenyl)ethyl]-L-alaninamid [German] [ACD/IUPAC Name]
N-(1-Cyanocyclopropyl)-3-({[(2S)-5-oxo-2-pyrrolidinyl]methyl}sulfonyl)-N2-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide [ACD/IUPAC Name]
N-(1-Cyanocyclopropyl)-3-({[(2S)-5-oxo-2-pyrrolidinyl]méthyl}sulfonyl)-N2-[(1S)-2,2,2-trifluoro-1-(4-fluorophényl)éthyl]-L-alaninamide [French] [ACD/IUPAC Name]
N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N2-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
Propanamide, N-(1-cyanocyclopropyl)-3-[[[(2S)-5-oxo-2-pyrrolidinyl]methyl]sulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-, (2R)- [ACD/Index Name]
(2R)-N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methane}sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide
(2R)-N-(1-cyanocyclopropyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]methanesulfonyl}-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide
CRJ
N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYLAMINO]-PROPIONAMIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 767.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 417.9±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.86
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.85
Polar Surface Area: 137 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 332.8±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-016  (Modified Grain method)
    Subcooled liquid VP: 7.8E-013 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):  41.73
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9424e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -19.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1192
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0891
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3597
 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):  1.04E-010 Pa (7.8E-013 mm Hg)
  Log Koa (Koawin est  ): 18.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+004 
       Octanol/air (Koa) model:  1.73E+006 
   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 =  69.4139 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 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    :  1.726E+004
      Log Koc:  4.237 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.004E+017  hours   (3.335E+016 days)
    Half-Life from Model Lake : 8.732E+018  hours   (3.638E+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       3.63e-008       3.7          1000       
   Water     53.6            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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