ChemSpider 2D Image | MRE-269 | C25H29N3O3

MRE-269

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID8107521

More details:

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

{4-[(5,6-Diphenyl-2-pyrazinyl)(isopropyl)amino]butoxy}acetic acid [ACD/IUPAC Name]
{4-[(5,6-Diphenyl-2-pyrazinyl)(isopropyl)amino]butoxy}essigsäure [German] [ACD/IUPAC Name]
{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid
2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid
2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetic acid
475085-57-5 [RN]
Acetic acid, 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]- [ACD/Index Name]
Acide {4-[(5,6-diphényl-2-pyrazinyl)(isopropyl)amino]butoxy}acétique [French] [ACD/IUPAC Name]
ACT-333679
E9PC7N0DID
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active met abolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. ChEBI CHEBI:90848

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 318.0±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 23.20
ACD/KOC (pH 5.5): 89.54
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.69
Polar Surface Area: 76 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 361.4±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-010 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):  0.1482
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.939 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 :   6.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -13.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3241
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1505
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1177
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 18.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  2.02E+006 
   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 =  74.5250 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.722 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    :  4210
      Log Koc:  3.624 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+012  hours   (7.19E+010 days)
    Half-Life from Model Lake : 1.882E+013  hours   (7.843E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       3.14e-005       3.44         1000       
   Water     6.16            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

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