ChemSpider 2D Image | Apatinib | C24H23N5O

Apatinib

  • Molecular FormulaC24H23N5O
  • Average mass397.472 Da
  • Monoisotopic mass397.190247 Da
  • ChemSpider ID9490441

More details:






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

3-Pyridinecarboxamide, N-[4-(1-cyanocyclopentyl)phenyl]-2-[(4-pyridinylmethyl)amino]- [ACD/Index Name]
811803-05-1 [RN]
Apatinib [Wiki]
APATINIB FREE BASE
MFCD21648511
N-(4-(1-Cyanocyclopentyl)phenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
N-[4-(1-Cyancyclopentyl)phenyl]-2-[(4-pyridinylmethyl)amino]nicotinamid [German] [ACD/IUPAC Name]
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(4-pyridinylmethyl)amino]-3-pyridinecarboxamide
N-[4-(1-Cyanocyclopentyl)phenyl]-2-[(4-pyridinylmethyl)amino]nicotinamide [ACD/IUPAC Name]
N-[4-(1-Cyanocyclopentyl)phényl]-2-[(4-pyridinylméthyl)amino]nicotinamide [French] [ACD/IUPAC Name]
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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: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 187.30
ACD/KOC (pH 5.5): 1329.98
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.01
ACD/KOC (pH 7.4): 1896.02
Polar Surface Area: 91 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 312.2±5.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  8.354
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -20.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3486
   Biowin2 (Non-Linear Model)     :   0.0992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3155
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5988
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 24.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.24E+012 
   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 =  35.4977 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.616 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    :  4.128E+005
      Log Koc:  5.616 

 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 = 2.559 (BCF = 362.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+019  hours   (5.917E+017 days)
    Half-Life from Model Lake : 1.549E+020  hours   (6.455E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.08e-011       7.23         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr




                    

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