ChemSpider 2D Image | pemafibrate | C28H30N2O6

pemafibrate

  • Molecular FormulaC28H30N2O6
  • Average mass490.548 Da
  • Monoisotopic mass490.210388 Da
  • ChemSpider ID9700824
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[3-({1,3-Benzoxazol-2-yl[3-(4-methoxyphenoxy)propyl]amino}methyl)phenoxy]butanoic acid [ACD/IUPAC Name]
(2R)-2-[3-({1,3-Benzoxazol-2-yl[3-(4-methoxyphenoxy)propyl]amino}methyl)phenoxy]butansäure [German] [ACD/IUPAC Name]
17VGG92R23
848259-27-8 [RN]
9692
Acide (2R)-2-[3-({1,3-benzoxazol-2-yl[3-(4-méthoxyphénoxy)propyl]amino}méthyl)phénoxy]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[3-[[2-benzoxazolyl[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-, (2R)- [ACD/Index Name]
pemafibrate [INN]
pémafibrate [French] [INN]
pemafibrato [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 676.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.1±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 137.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 56.13
ACD/KOC (pH 5.5): 141.73
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 6.32
Polar Surface Area: 94 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 392.2±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.006102
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016465 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 :   2.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -16.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7772
   Biowin2 (Non-Linear Model)     :   0.7699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0505  (months      )
   Biowin4 (Primary Survey Model) :   3.4689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8915
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 22.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  8.13E+009 
   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 = 316.0169 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.369 Min
   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    :  4.67E+006
      Log Koc:  6.669 

 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: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.948E+014  hours   (2.479E+013 days)
    Half-Life from Model Lake : 6.489E+015  hours   (2.704E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       5.87e-007       0.812        1000       
   Water     1.62            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 5.82e+003 hr




                    

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