ChemSpider 2D Image | Vildagliptin | C17H25N3O2

Vildagliptin

  • Molecular FormulaC17H25N3O2
  • Average mass303.399 Da
  • Monoisotopic mass303.194672 Da
  • ChemSpider ID5293734
  • defined stereocentres - 1 of 5 defined stereocentres


More details:






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

(-)-(2S)-1-[[(3-Hydroxytricyclo[3.3.1.1[3,7]]dec-1-yl)amino]acetyl]pyrrolidine-2-carbonitrile
(2S)-1-[N-(3-Hydroxyadamantan-1-yl)glycyl]-2-pyrrolidincarbonitril [German] [ACD/IUPAC Name]
(2S)-1-[N-(3-Hydroxyadamantan-1-yl)glycyl]-2-pyrrolidinecarbonitrile [ACD/IUPAC Name]
(2S)-1-[N-(3-Hydroxyadamantan-1-yl)glycyl]-2-pyrrolidinecarbonitrile [French] [ACD/IUPAC Name]
(2S)-1-[N-(3-Hydroxyadamantan-1-yl)glycyl]pyrrolidine-2-carbonitrile
(2S)-1-[N-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)glycyl]pyrrolidine-2-carbonitrile
274901-16-5 [RN]
2-Pyrrolidinecarbonitrile, 1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-, (2S)- [ACD/Index Name]
Vildagliptin [USAN] [Wiki]
(-)-(2s)-1-(((3-hydroxytricyclo(3.3.1.1(3,7))dec-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile
More...

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

LAF237 [DBID]
BR-49179 [DBID]
LAF-237 [DBID]
NVP-LAF 237 [DBID]
NVP-LAF237 [DBID]
NVP-LAF-237 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.55
Polar Surface Area: 76 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 238.3±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-009 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):  1336
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5136e+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 :   3.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -15.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9062
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9923  (months      )
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4406
   Biowin6 (MITI Non-Linear Model):   0.0809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1587
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2234 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.95
      Log Koc:  1.964 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.248E+014  hours   (1.353E+013 days)
    Half-Life from Model Lake : 3.543E+015  hours   (1.476E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.5e-009        2.56         1000       
   Water     45.4            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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