ChemSpider 2D Image | 9119 | C23H19F3N4O3

9119

  • Molecular FormulaC23H19F3N4O3
  • Average mass456.417 Da
  • Monoisotopic mass456.140930 Da
  • ChemSpider ID8473450

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

444606-18-2 [RN]
8-(2,6-Difluorophenyl)-2-[(1,3-dihydroxy-2-propanyl)amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
8-(2,6-Difluorophényl)-2-[(1,3-dihydroxy-2-propanyl)amino]-4-(4-fluoro-2-méthylphényl)pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
8-(2,6-Difluorphenyl)-2-[(1,3-dihydroxy-2-propanyl)amino]-4-(4-fluor-2-methylphenyl)pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
9119
Dilmapimod
Pyrido[2,3-d]pyrimidin-7(8H)-one, 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]- [ACD/Index Name]
Q3238VQW0N
8-(2,6-difluorophenyl)-2-((1,3-dihydroxypropan-2-yl)amino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7(8H)-one
8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB-681323 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 694.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.5±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.37
ACD/KOC (pH 5.5): 674.46
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.61
ACD/KOC (pH 7.4): 687.67
Polar Surface Area: 99 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 309.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-018  (Modified Grain method)
    Subcooled liquid VP: 2.71E-015 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):  0.1821
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -16.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5512
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0256  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1511
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9494
 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):  3.61E-013 Pa (2.71E-015 mm Hg)
  Log Koa (Koawin est  ): 20.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+006 
       Octanol/air (Koa) model:  1.26E+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 =  91.7483 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2118
      Log Koc:  3.326 

 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 = 2.141 (BCF = 138.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.769E+014  hours   (3.237E+013 days)
    Half-Life from Model Lake : 8.475E+015  hours   (3.531E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00149         2.31         1000       
   Water     3.69            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.04            3.89e+004    0          
     Persistence Time: 8.19e+003 hr




                    

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