ChemSpider 2D Image | PRX-08066 | C19H17ClFN5S

PRX-08066

  • Molecular FormulaC19H17ClFN5S
  • Average mass401.888 Da
  • Monoisotopic mass401.087708 Da
  • ChemSpider ID9677045

More details:






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

5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile
5-({4-[(6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}methyl)-2-fluorobenzonitrile [ACD/IUPAC Name]
5-({4-[(6-Chlorothiéno[2,3-d]pyrimidin-4-yl)amino]-1-pipéridinyl}méthyl)-2-fluorobenzonitrile [French] [ACD/IUPAC Name]
5-({4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}methyl)-2-fluorobenzonitrile
5-({4-[(6-Chlorthieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}methyl)-2-fluorbenzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl]methyl]-2-fluoro- [ACD/Index Name]
PRX-08066 [Wiki]
866206-54-4 [RN]
CHEMBL513994
PRX 08066
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.5±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 7.80
ACD/KOC (pH 5.5): 46.12
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 287.25
ACD/KOC (pH 7.4): 1699.17
Polar Surface Area: 93 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 278.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  4.538
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.542E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -14.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5682
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6544  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5541
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8439
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 18.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  2.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.0990 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+005
      Log Koc:  5.415 

 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 = 2.510 (BCF = 323.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.835E+013  hours   (1.181E+012 days)
    Half-Life from Model Lake : 3.093E+014  hours   (1.289E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       2.04e-008       1.23         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr




                    

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