ChemSpider 2D Image | OSI-930 | C22H16F3N3O2S

OSI-930

  • Molecular FormulaC22H16F3N3O2S
  • Average mass443.441 Da
  • Monoisotopic mass443.091522 Da
  • ChemSpider ID8043728

More details:






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

2-Thiophenecarboxamide, 3-[(4-quinolinylmethyl)amino]-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
3-[(4-Chinolinylmethyl)amino]-N-[4-(trifluormethoxy)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
3-[(4-Quinoléinylméthyl)amino]-N-[4-(trifluorométhoxy)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-[(4-Quinolinylmethyl)amino]-N-[4-(trifluoromethoxy)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
728033-96-3 [RN]
G1PEG5Q9Y2
OSI-930
[728033-96-3]
3-((quinolin-4-ylmethyl)amino)-N-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamide
3-(4-quinolinylmethylamino)-N-[4-(trifluoromethoxy)phenyl]-2-thiophenecarboxamide
More...

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

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1547
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1547
      no pictogram Axon Medchem 1547
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1547
      Warning Axon Medchem 1547
    • Target Organs:

      CSF-1R inhibitor;c-Kit inhibitor; Raf inhibitor; PDGFR inhibitor;FLT3 inhibitor TargetMol T2624
    • Bio Activity:

      c-Fms c-Kit VEGFR MedChem Express HY-10204
      FLT1/KDR/CSF-1R/LCK/C-Raf/Kit/FLT3/PDGFR??/Abl TargetMol T2624
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10204
      Tyrosine Kinase/Adaptors; MAPK Signaling TargetMol T2624

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

Density: 1.5±0.1 g/cm3
Boiling Point: 517.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.7±30.1 °C
Index of Refraction: 1.687
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1414.53
ACD/KOC (pH 5.5): 5856.68
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1785.23
ACD/KOC (pH 7.4): 7391.53
Polar Surface Area: 91 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 305.7±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.07909
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -15.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1243
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4590  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9841
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 21.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  2.72E+008 
   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 = 237.5105 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  6.241E+005
      Log Koc:  5.795 

 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 = 3.192 (BCF = 1556)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.971E+014  hours   (2.071E+013 days)
    Half-Life from Model Lake : 5.423E+015  hours   (2.26E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       5.01e-008       1.08         1000       
   Water     2.82            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  15.3            3.89e+004    0          
     Persistence Time: 9.6e+003 hr




                    

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