ChemSpider 2D Image | Neflamapimod | C19H9Cl2F2N3OS

Neflamapimod

  • Molecular FormulaC19H9Cl2F2N3OS
  • Average mass436.262 Da
  • Monoisotopic mass434.981140 Da
  • ChemSpider ID2302086

More details:






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

209410-46-8 [RN]
5-(2,6-dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6h-pyrimido(1,6-b)pyridazin-6-one
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenylthio)-6H-pyrimido[1,6-b]pyridazin-6-one
5-(2,6-Dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one [ACD/IUPAC Name]
5-(2,6-Dichlorophényl)-2-[(2,4-difluorophényl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one [French] [ACD/IUPAC Name]
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6H-pyrimido[1,6-b]pyridazin-6-one
5-(2,6-Dichlorphenyl)-2-[(2,4-difluorphenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-on [German] [ACD/IUPAC Name]
6H-Pyrimido(1,6-b)pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-((2,4-difluorophenyl)thio)-
6H-Pyrimido[1,6-b]pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]- [ACD/Index Name]
MFCD09834070 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10527 [DBID]
TYL52QM320 [DBID]
UNII:TYL52QM320 [DBID]
VX-745 [DBID]
UNII-TYL52QM320 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 578.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4405.66
    ACD/KOC (pH 5.5): 14124.60
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4405.66
    ACD/KOC (pH 7.4): 14124.60
    Polar Surface Area: 70 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 280.7±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) =  5.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  539.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
        Subcooled liquid VP: 2.68E-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):  0.0581
           log Kow used: 5.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.036003 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.43E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.610E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.26  (KowWin est)
      Log Kaw used:  -11.517  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.777
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.4450
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.0080  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9146  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4645
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6486
     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):  3.57E-007 Pa (2.68E-009 mm Hg)
      Log Koa (Koawin est  ): 16.777
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.4 
           Octanol/air (Koa) model:  1.47E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  75.4281 E-12 cm3/molecule-sec
          Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.702 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
          Half-Life =     0.118 Days (at 7E11 mol/cm3)
          Half-Life =      2.830 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.303E+007
          Log Koc:  7.519 
    
     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 = 3.353 (BCF = 2256)
           log Kow used: 5.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.646E+010  hours   (6.858E+008 days)
        Half-Life from Model Lake : 1.796E+011  hours   (7.481E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.40  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.67  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       4.99e-005       1.55         1000       
       Water     2.43            4.32e+003    1000       
       Soil      76.9            8.64e+003    1000       
       Sediment  20.7            3.89e+004    0          
         Persistence Time: 1.02e+004 hr
    
    
    
    
                        

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