ChemSpider 2D Image | omecamtiv mecarbil | C20H24FN5O3

omecamtiv mecarbil

  • Molecular FormulaC20H24FN5O3
  • Average mass401.435 Da
  • Monoisotopic mass401.186310 Da
  • ChemSpider ID9864610

More details:

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

1-Piperazinecarboxylic acid, 4-[[2-fluoro-3-[[[(6-methyl-3-pyridinyl)amino]carbonyl]amino]phenyl]methyl]-, methyl ester [ACD/Index Name]
4-(2-Fluoro-3-{[(6-méthyl-3-pyridinyl)carbamoyl]amino}benzyl)-1-pipérazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
873697-71-3 [RN]
Methyl 4-(2-fluoro-3-{[(6-methyl-3-pyridinyl)carbamoyl]amino}benzyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate
Methyl-4-(2-fluor-3-{[(6-methyl-3-pyridinyl)carbamoyl]amino}benzyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
omecamtiv mecarbil [INN] [USAN]
(R)-4-Boc-2-methylpiperazine
(R)-tert-butyl 3-methylpiperazine-1-carboxylate;(R)-1-Boc-3-methylpiperazine
4-[[2-fluoro-3-[[[(6-methyl-3-pyridinyl)amino]carbonyl]amino]phenyl]methyl]-1-piperazinecarboxylic acid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2M19539ERK [DBID]
9088 [DBID]
CK-1827452 [DBID]
2OW [DBID]
CK 1827452 [DBID]
PubChem Substance ID 329825761 [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: 456.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 29.43
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.80
ACD/KOC (pH 7.4): 188.68
Polar Surface Area: 87 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 298.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  40.25
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  504.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -20.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4792
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5122
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1090
 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):  4.47E-007 Pa (3.35E-009 mm Hg)
  Log Koa (Koawin est  ): 22.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72 
       Octanol/air (Koa) model:  6E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4766 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.004E+004
      Log Koc:  4.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.988 (BCF = 9.731)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.568E+018  hours   (3.153E+017 days)
    Half-Life from Model Lake : 8.256E+019  hours   (3.44E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.38e-013       1.58         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 3.58e+003 hr

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