ChemSpider 2D Image | N-(trans-4-{(2S,3S)-3-Amino-4-[(3S)-3-fluoro-1-pyrrolidinyl]-4-oxo-2-butanyl}cyclohexyl)-N-methylacetamide | C17H30FN3O2

N-(trans-4-{(2S,3S)-3-Amino-4-[(3S)-3-fluoro-1-pyrrolidinyl]-4-oxo-2-butanyl}cyclohexyl)-N-methylacetamide

  • Molecular FormulaC17H30FN3O2
  • Average mass327.437 Da
  • Monoisotopic mass327.232208 Da
  • ChemSpider ID17279511
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

Acetamide, N-[trans-4-[(1S,2S)-2-amino-3-[(3S)-3-fluoro-1-pyrrolidinyl]-1-methyl-3-oxopropyl]cyclohexyl]-N-methyl- [ACD/Index Name]
N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
N-(trans-4-{(2S,3S)-3-Amino-4-[(3S)-3-fluor-1-pyrrolidinyl]-4-oxo-2-butanyl}cyclohexyl)-N-methylacetamid [German] [ACD/IUPAC Name]
N-(trans-4-{(2S,3S)-3-Amino-4-[(3S)-3-fluoro-1-pyrrolidinyl]-4-oxo-2-butanyl}cyclohexyl)-N-methylacetamide [ACD/IUPAC Name]
N-(trans-4-{(2S,3S)-3-Amino-4-[(3S)-3-fluoro-1-pyrrolidinyl]-4-oxo-2-butanyl}cyclohexyl)-N-méthylacétamide [French] [ACD/IUPAC Name]
277
N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 493.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±27.3 °C
Index of Refraction: 1.522
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 67 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 43.5±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  554.3
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2391e+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 :   8.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1658
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8295  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1172
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4145
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9328 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2684
      Log Koc:  3.429 

 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 = 0.367 (BCF = 2.329)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+009  hours   (5.23E+007 days)
    Half-Life from Model Lake : 1.369E+010  hours   (5.706E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.85e-005       2.92         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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