ChemSpider 2D Image | 1-[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine | C16H12ClN5S

1-[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine

  • Molecular FormulaC16H12ClN5S
  • Average mass341.818 Da
  • Monoisotopic mass341.050201 Da
  • ChemSpider ID724504

More details:






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

1-[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-[5-(4-Chlorophényl)thiéno[2,3-d]pyrimidin-4-yl]-3-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1-[5-(4-Chlorphenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 1-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl- [ACD/Index Name]
1-[5-(4-chlorophenyl)thiopheno[3,2-e]pyrimidin-4-yl]-3-methylpyrazole-5-ylamine
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-5-methylpyrazol-3-amine
379245-78-0 [RN]
AC1LGZB3
AGN-PC-0JWOEG
CHEMBL1305106
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40684469 [DBID]
MLS000547540 [DBID]
SMR000114026 [DBID]
ZINC00351583 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 585.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.0±30.1 °C
    Index of Refraction: 1.788
    Molar Refractivity: 93.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.80
    ACD/KOC (pH 5.5): 1897.87
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.80
    ACD/KOC (pH 7.4): 1897.88
    Polar Surface Area: 98 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 64.0±7.0 dyne/cm
    Molar Volume: 220.8±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) =  2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  532.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.74E-011  (Modified Grain method)
        Subcooled liquid VP: 4.11E-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):  27.93
           log Kow used: 2.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  191.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.56E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.412E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.80  (KowWin est)
      Log Kaw used:  -15.456  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.256
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2233
       Biowin2 (Non-Linear Model)     :   0.0055
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0274  (months      )
       Biowin4 (Primary Survey Model) :   3.0123  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3573
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8838
     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):  5.48E-007 Pa (4.11E-009 mm Hg)
      Log Koa (Koawin est  ): 18.256
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.47 
           Octanol/air (Koa) model:  4.43E+005 
       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 = 230.1360 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.558 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    :  6839
          Log Koc:  3.835 
    
     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 = 1.460 (BCF = 28.82)
           log Kow used: 2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.265E+014  hours   (5.269E+012 days)
        Half-Life from Model Lake :  1.38E+015  hours   (5.748E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.31  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.20  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       1.47e-008       1.12         1000       
       Water     11.9            1.44e+003    1000       
       Soil      87.9            2.88e+003    1000       
       Sediment  0.188           1.3e+004     0          
         Persistence Time: 2.58e+003 hr
    
    
    
    
                        

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