ChemSpider 2D Image | MMP-13 Inhibitor | C22H20F2N4O2

MMP-13 Inhibitor

  • Molecular FormulaC22H20F2N4O2
  • Average mass410.417 Da
  • Monoisotopic mass410.155426 Da
  • ChemSpider ID4451139

More details:






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

4,6-Pyrimidinedicarboxamide, N4,N6-bis[(4-fluoro-3-methylphenyl)methyl]- [ACD/Index Name]
544678-85-5 [RN]
MMP-13 Inhibitor
N,N'-Bis(4-fluor-3-methylbenzyl)-4,6-pyrimidindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-fluoro-3-methylbenzyl)-4,6-pyrimidinedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(4-fluoro-3-méthylbenzyl)-4,6-pyrimidinedicarboxamide [French] [ACD/IUPAC Name]
N4,N6-Bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)
[544678-85-5] [RN]
4,6-bis(ethylsulfanyl)pyrimidin-2-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 367.8±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.84
    ACD/KOC (pH 5.5): 2082.98
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.83
    ACD/KOC (pH 7.4): 2082.90
    Polar Surface Area: 84 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 318.9±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) =  4.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  622.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.89E-014  (Modified Grain method)
        Subcooled liquid VP: 1.91E-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):  0.3375
           log Kow used: 4.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  107.83 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.07E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.224E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.56  (KowWin est)
      Log Kaw used:  -14.779  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.339
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5382
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.2202  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1836
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8213
     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):  2.55E-009 Pa (1.91E-011 mm Hg)
      Log Koa (Koawin est  ): 19.339
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.18E+003 
           Octanol/air (Koa) model:  5.36E+006 
       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 =  27.6606 E-12 cm3/molecule-sec
          Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.640 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    :  4.257E+004
          Log Koc:  4.629 
    
     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 = 2.810 (BCF = 645.8)
           log Kow used: 4.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.914E+013  hours   (1.214E+012 days)
        Half-Life from Model Lake : 3.179E+014  hours   (1.325E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.15  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    58.60  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       5.63e-006       9.28         1000       
       Water     3.51            4.32e+003    1000       
       Soil      90.3            8.64e+003    1000       
       Sediment  6.18            3.89e+004    0          
         Persistence Time: 8.66e+003 hr
    
    
    
    
                        

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