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ChemSpider 2D Image | Pazopanib | C21H23N7O2S

Pazopanib

  • Molecular FormulaC21H23N7O2S
  • Average mass437.518 Da
  • Monoisotopic mass437.163391 Da
  • ChemSpider ID8289501

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444731-52-6 [RN]
5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide [ACD/IUPAC Name]
5-({4-[(2,3-Diméthyl-2H-indazol-6-yl)(méthyl)amino]-2-pyrimidinyl}amino)-2-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide
7RN5DR86CK
Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl- [ACD/Index Name]
MFCD11616589 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8681 [DBID]
GW-786034 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 728.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 394.6±35.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 120.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 15.27
    ACD/KOC (pH 5.5): 163.19
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.03
    ACD/KOC (pH 7.4): 652.52
    Polar Surface Area: 127 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 310.4±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) =  3.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  625.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  271.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.21E-014  (Modified Grain method)
        Subcooled liquid VP: 1.63E-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):  3.294
           log Kow used: 3.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.4445 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.610E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.20  (KowWin est)
      Log Kaw used:  -13.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.547
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2096
       Biowin2 (Non-Linear Model)     :   0.0021
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6929  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6831  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6825
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1827
     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):  2.17E-009 Pa (1.63E-011 mm Hg)
      Log Koa (Koawin est  ): 16.547
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.38E+003 
           Octanol/air (Koa) model:  8.65E+003 
       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 = 401.6728 E-12 cm3/molecule-sec
          Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.173 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    :  4.69E+004
          Log Koc:  4.671 
    
     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 = 1.765 (BCF = 58.23)
           log Kow used: 3.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.113E+012  hours   (4.639E+010 days)
        Half-Life from Model Lake : 1.215E+013  hours   (5.061E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.80  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.66  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       0.000215        0.639        1000       
       Water     5.85            4.32e+003    1000       
       Soil      93.9            8.64e+003    1000       
       Sediment  0.279           3.89e+004    0          
         Persistence Time: 6.86e+003 hr
    
    
    
    
                        

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