ChemSpider 2D Image | meglitinide | C17H16ClNO4

meglitinide

  • Molecular FormulaC17H16ClNO4
  • Average mass333.766 Da
  • Monoisotopic mass333.076782 Da
  • ChemSpider ID37613

More details:

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

4-{2-[(5-Chlor-2-methoxybenzoyl)amino]ethyl}benzoesäure [German] [ACD/IUPAC Name]
4-{2-[(5-Chloro-2-methoxybenzoyl)amino]ethyl}benzoic acid [ACD/IUPAC Name]
54870-28-9 [RN]
8V6OK1I088
Acide 4-{2-[(5-chloro-2-méthoxybenzoyl)amino]éthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]- [ACD/Index Name]
meglitinida [Spanish] [INN]
meglitinide [INN] [Wiki]
méglitinide [French] [INN]
meglitinidum [Latin] [INN]
More...

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

3884 [DBID]
BRN 2817215 [DBID]
HB 699 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 19.56
ACD/KOC (pH 5.5): 128.65
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.33
Polar Surface Area: 76 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 255.5±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) =  4.01
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  9.682
       log Kow used: 3.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7201 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 :   4.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (exp database)
  Log Kaw used:  -13.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1557  (months      )
   Biowin4 (Primary Survey Model) :   3.4226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4758
   Biowin6 (MITI Non-Linear Model):   0.1809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5339
 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):  7.77E-007 Pa (5.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86 
       Octanol/air (Koa) model:  3.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2260 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.346 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    :  572.3
      Log Koc:  2.758 

 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: 3.40 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+012  hours   (9.689E+010 days)
    Half-Life from Model Lake : 2.537E+013  hours   (1.057E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       5.06e-007       12.7         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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