ChemSpider 2D Image | N-[(1S)-2-Hydroxy-1-phenylethyl]-4-(5-methyl-2-phenyl-4-pyrimidinyl)-1H-pyrrole-2-carboxamide | C24H22N4O2

N-[(1S)-2-Hydroxy-1-phenylethyl]-4-(5-methyl-2-phenyl-4-pyrimidinyl)-1H-pyrrole-2-carboxamide

  • Molecular FormulaC24H22N4O2
  • Average mass398.457 Da
  • Monoisotopic mass398.174286 Da
  • ChemSpider ID8041301
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Pyrrole-2-carboxamide, N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenyl-4-pyrimidinyl)- [ACD/Index Name]
N-[(1S)-2-Hydroxy-1-phenylethyl]-4-(5-methyl-2-phenyl-4-pyrimidinyl)-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-[(1S)-2-Hydroxy-1-phenylethyl]-4-(5-methyl-2-phenyl-4-pyrimidinyl)-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-[(1S)-2-Hydroxy-1-phényléthyl]-4-(5-méthyl-2-phényl-4-pyrimidinyl)-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-(5-Methyl-2-Phenylpyrimidin-4-Yl)-1h-Pyrrole-2-Carboxamide
EK9
erk000501

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.6±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.35
ACD/KOC (pH 5.5): 1713.67
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.41
ACD/KOC (pH 7.4): 1714.10
Polar Surface Area: 91 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 316.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-018  (Modified Grain method)
    Subcooled liquid VP: 9.38E-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):  3.79
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -20.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2376
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0024
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7160
 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):  1.25E-013 Pa (9.38E-016 mm Hg)
  Log Koa (Koawin est  ): 23.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+007 
       Octanol/air (Koa) model:  1.4E+011 
   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 = 202.1019 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.033E+004
      Log Koc:  4.606 

 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 = 1.280 (BCF = 19.06)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+019  hours   (4.309E+017 days)
    Half-Life from Model Lake : 1.128E+020  hours   (4.701E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.72e-006       1.27         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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