ChemSpider 2D Image | Repaglinide | C27H36N2O4

Repaglinide

  • Molecular FormulaC27H36N2O4
  • Average mass452.586 Da
  • Monoisotopic mass452.267517 Da
  • ChemSpider ID4388

More details:

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

147852-26-4 [RN]
2-(ethyloxy)-4-(2-{[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino}-2-oxoethyl)benzoic acid
2-ethoxy-4-(2-{[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino}-2-oxoethyl)benzoic acid
2-Ethoxy-4-[2-({3-methyl-1-[2-(1-piperidinyl)phenyl]butyl}amino)-2-oxoethyl]benzoesäure [German] [ACD/IUPAC Name]
2-Ethoxy-4-[2-({3-methyl-1-[2-(1-piperidinyl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid [ACD/IUPAC Name]
2-ethoxy-4-[2-({3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid
Acide 2-éthoxy-4-[2-({3-méthyl-1-[2-(1-pipéridinyl)phényl]butyl}amino)-2-oxoéthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-ethoxy-4-[2-[[3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]- [ACD/Index Name]
Repaglinide [Wiki]
REPAGLINIDE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

668Z8C33LU [DBID]
85M30X62FM [DBID]
C07670 [DBID]
D00594 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 672.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.8±3.0 kJ/mol
    Flash Point: 360.8±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 130.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 58.10
    ACD/KOC (pH 5.5): 207.09
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 14.06
    Polar Surface Area: 79 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 397.9±3.0 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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  0.007478
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44364 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -15.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9004
   Biowin2 (Non-Linear Model)     :   0.9087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8449  (months      )
   Biowin4 (Primary Survey Model) :   3.1285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1198
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0724
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 21.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  7.21E+008 
   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 = 248.5634 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  5.178E+004
      Log Koc:  4.714 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.656E+013  hours   (4.023E+012 days)
    Half-Life from Model Lake : 1.053E+015  hours   (4.389E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       5.11e-006       1.03         1000       
   Water     2               1.44e+003    1000       
   Soil      47.7            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

    Click to predict properties on the Chemicalize site


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