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Found 1 result

Search term: FMETVQKSDIOGPX (Found by InChIKey (skeleton match))

ChemSpider 2D Image | KIN001-051 | C23H22N4O

KIN001-051

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID5036104

More details:






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

213743-31-8 [RN]
7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-Cyclopentyl-5-(4-phénoxyphényl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7-CYCLOPENTYL-5-(4-PHENOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINE
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-cyclopentyl-5-(4-phenoxyphenyl)- [ACD/Index Name]
KIN001-051
Lck Inhibitor
MFCD04974490
4-Amino-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl-Cyclopentane
More...

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

C8863_SIGMA [DBID]
EU-0100450 [DBID]
Lopac-C-8863 [DBID]
NCGC00015280-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.7±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 684.39
ACD/KOC (pH 5.5): 2567.97
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2448.89
ACD/KOC (pH 7.4): 9188.79
Polar Surface Area: 66 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 283.6±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-012  (Modified Grain method)
    Subcooled liquid VP: 9.01E-010 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):  0.0218
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.615E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -12.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5974
   Biowin2 (Non-Linear Model)     :   0.4722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.2869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1707
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5359
 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):  1.2E-007 Pa (9.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25 
       Octanol/air (Koa) model:  1.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9313 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+006
      Log Koc:  6.349 

 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 = 4.105 (BCF = 1.274e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+011  hours   (5.644E+009 days)
    Half-Life from Model Lake : 1.478E+012  hours   (6.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       3.2e-005        1.2          1000       
   Water     1.92            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 5.57e+003 hr




                    

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