ChemSpider 2D Image | R-1487 | C19H18F2N4O3

R-1487

  • Molecular FormulaC19H18F2N4O3
  • Average mass388.368 Da
  • Monoisotopic mass388.134705 Da
  • ChemSpider ID9581485

More details:






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

449811-92-1 [RN]
6-(2,4-Difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-(2,4-Difluorophénoxy)-8-méthyl-2-(tétrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
6-(2,4-Difluorphenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
IO0DCY55NQ
Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-8-methyl-2-[(tetrahydro-2H-pyran-4-yl)amino]- [ACD/Index Name]
R-1487
3FN
6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 548.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.92
ACD/KOC (pH 5.5): 797.93
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.94
ACD/KOC (pH 7.4): 808.10
Polar Surface Area: 77 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 272.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-008 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):  8.381
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.829E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2964
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2711  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1121
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0643
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1574 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1250
      Log Koc:  3.097 

 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 = 1.675 (BCF = 47.36)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+011  hours   (4.713E+009 days)
    Half-Life from Model Lake : 1.234E+012  hours   (5.142E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.04e-006       1.42         1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.74e+003 hr




                    

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