ChemSpider 2D Image | 2-(5-Amino-6-oxo-2-phenyl-1(6H)-pyrimidinyl)-N-{(1S,2S)-1-hydroxy-3-methyl-1-[5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2-yl]-2-butanyl}acetamide | C23H30N6O4

2-(5-Amino-6-oxo-2-phenyl-1(6H)-pyrimidinyl)-N-{(1S,2S)-1-hydroxy-3-methyl-1-[5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2-yl]-2-butanyl}acetamide

  • Molecular FormulaC23H30N6O4
  • Average mass454.522 Da
  • Monoisotopic mass454.232849 Da
  • ChemSpider ID4449898

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1(6H)-Pyrimidineacetamide, 5-amino-N-[(1S)-1-[(S)-[5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl]hydroxymethyl]-2-methylpropyl]-6-oxo-2-phenyl- [ACD/Index Name]
2-(5-Amino-6-oxo-2-phenyl-1(6H)-pyrimidinyl)-N-{(1S,2S)-1-hydroxy-3-methyl-1-[5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2-yl]-2-butanyl}acetamid [German] [ACD/IUPAC Name]
2-(5-Amino-6-oxo-2-phenyl-1(6H)-pyrimidinyl)-N-{(1S,2S)-1-hydroxy-3-methyl-1-[5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2-yl]-2-butanyl}acetamide [ACD/IUPAC Name]
2-(5-Amino-6-oxo-2-phényl-1(6H)-pyrimidinyl)-N-{(1S,2S)-1-hydroxy-3-méthyl-1-[5-(2-méthyl-2-propanyl)-1,3,4-oxadiazol-2-yl]-2-butanyl}acétamide [French] [ACD/IUPAC Name]
2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE

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

ONO-6818 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 60.92
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 60.96
Polar Surface Area: 147 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 342.7±7.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-020  (Modified Grain method)
    Subcooled liquid VP: 1.26E-016 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):  115.7
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1857e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -20.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2082
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.6270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3268
 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):  1.68E-014 Pa (1.26E-016 mm Hg)
  Log Koa (Koawin est  ): 21.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+008 
       Octanol/air (Koa) model:  1.87E+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 =  87.3651 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.793E+004
      Log Koc:  4.254 

 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 = -0.375 (BCF = 0.4214)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.091E+019  hours   (8.712E+017 days)
    Half-Life from Model Lake : 2.281E+020  hours   (9.504E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.72e-006       2.88         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement