ChemSpider 2D Image | Crenolanib | C26H29N5O2


  • Molecular FormulaC26H29N5O2
  • Average mass443.541 Da
  • Monoisotopic mass443.232117 Da
  • ChemSpider ID8541584

More details:

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

1-(2-{5-[(3-Methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl}-8-chinolinyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-(2-{5-[(3-Méthyl-3-oxétanyl)méthoxy]-1H-benzimidazol-1-yl}-8-quinoléinyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-(2-{5-[(3-Methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl}-8-quinolinyl)-4-piperidinamine [ACD/IUPAC Name]
4-Piperidinamine, 1-[2-[5-[(3-methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl]-8-quinolinyl]- [ACD/Index Name]
670220-88-9 [RN]
Crenolanib [Spanish] [INN]
Crénolanib [French] [INN]

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

ARO-002 [DBID]
CP-868,596 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 363.0±34.3 °C
Index of Refraction: 1.704
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.02
Polar Surface Area: 78 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 324.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-015  (Modified Grain method)
    Subcooled liquid VP: 3.36E-012 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):  0.183
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  685.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -20.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0856
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1401
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0680
 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):  4.48E-010 Pa (3.36E-012 mm Hg)
  Log Koa (Koawin est  ): 25.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E+003 
       Octanol/air (Koa) model:  7.53E+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 = 283.5894 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.156 Min
   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    :  8.46E+005
      Log Koc:  5.927 

 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 = 2.771 (BCF = 589.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.779E+019  hours   (1.991E+018 days)
    Half-Life from Model Lake : 5.214E+020  hours   (2.172E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       2.21e-011       0.905        1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.56            3.89e+004    0          
     Persistence Time: 8.59e+003 hr


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