ChemSpider 2D Image | Gemigliptin | C18H19F8N5O2

Gemigliptin

  • Molecular FormulaC18H19F8N5O2
  • Average mass489.363 Da
  • Monoisotopic mass489.141113 Da
  • ChemSpider ID10127461
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-{(2S)-2-Amino-4-[2,4-bis(trifluormethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutyl}-5,5-difluor-2-piperidinon [German] [ACD/IUPAC Name]
1-{(2S)-2-Amino-4-[2,4-bis(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutyl}-5,5-difluoro-2-piperidinone [ACD/IUPAC Name]
1-{(2S)-2-Amino-4-[2,4-bis(trifluorométhyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutyl}-5,5-difluoro-2-pipéridinone [French] [ACD/IUPAC Name]
2-Piperidinone, 1-[(2S)-2-amino-4-[5,8-dihydro-2,4-bis(trifluoromethyl)pyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutyl]-5,5-difluoro- [ACD/Index Name]
Gemigliptin
gemigliptina [Spanish] [INN]
gémigliptine [French] [INN]
gemigliptinum [Latin] [INN]
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[4,3-e]pyrimidin-7-yl]-4-keto-butyl]-5,5-difluoro-2-piperidone
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[4,3-e]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-2-piperidinone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.514
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.64
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 54.37
Polar Surface Area: 92 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 317.6±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-008 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):  22.93
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1279.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.189E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -14.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0814
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2349
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1797
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8319 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.663E+005
      Log Koc:  5.425 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+013  hours   (9.62E+011 days)
    Half-Life from Model Lake : 2.519E+014  hours   (1.049E+013 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       2.45e-008       2.5          1000       
   Water     52.4            4.32e+003    1000       
   Soil      47.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr




                    

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