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ChemSpider 2D Image | Mitiglinide | C19H25NO3

Mitiglinide

  • Molecular FormulaC19H25NO3
  • Average mass315.407 Da
  • Monoisotopic mass315.183441 Da
  • ChemSpider ID108739
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(-)-(2S,3a,7a-cis)-a-Benzylhexahydro-g-oxo-2-isoindolinebutyric Acid
(-)-(2S,3a,7a-cis)-α-Benzylhexahydro-γ-oxo-2-isoindolinebutyric acid
(2S)-2-Benzyl-4-((3a,7a-cis)-octahydro-2H-isoindol-2-yl)-4-oxobutanoic Acid
(2S)-2-Benzyl-4-[(3aR,7aS)-octahydro-2H-isoindol-2-yl]-4-oxobutanoic acid [ACD/IUPAC Name]
(2S)-2-Benzyl-4-[(3aR,7aS)-octahydro-2H-isoindol-2-yl]-4-oxobutansäure [German] [ACD/IUPAC Name]
145375-43-5 [RN]
2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, (αS,3aR,7aS)- [ACD/Index Name]
7710
Acide (2S)-2-benzyl-4-[(3aR,7aS)-octahydro-2H-isoindol-2-yl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
D86I0XLB13
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 519.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 268.0±28.2 °C
Index of Refraction: 1.567
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 154.19
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.52
Polar Surface Area: 58 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 268.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-007 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):  8.099
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.192 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 :   6.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0630
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9200  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7068
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6572 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5385
      Log Koc:  3.731 

 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: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.713E+010  hours   (7.138E+008 days)
    Half-Life from Model Lake : 1.869E+011  hours   (7.787E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       6.22e-006       5.62         1000       
   Water     16              360          1000       
   Soil      83.1            720          1000       
   Sediment  0.91            3.24e+003    0          
     Persistence Time: 787 hr




                    

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