ChemSpider 2D Image | R406 | C22H23FN6O5

R406

  • Molecular FormulaC22H23FN6O5
  • Average mass470.454 Da
  • Monoisotopic mass470.171387 Da
  • ChemSpider ID9388620

More details:

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

2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl- [ACD/Index Name]
6-({5-Fluor-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-({5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one [ACD/IUPAC Name]
6-({5-Fluoro-2-[(3,4,5-triméthoxyphényl)amino]-4-pyrimidinyl}amino)-2,2-diméthyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-({5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one
841290-80-0 [RN]
R406
R-406
RC3A285J2G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

585 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.70
ACD/KOC (pH 5.5): 2314.85
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 353.97
ACD/KOC (pH 7.4): 2323.20
Polar Surface Area: 129 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 346.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-015  (Modified Grain method)
    Subcooled liquid VP: 5.61E-012 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):  45.15
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  602.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6793
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1650
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1761
 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):  7.48E-010 Pa (5.61E-012 mm Hg)
  Log Koa (Koawin est  ): 17.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E+003 
       Octanol/air (Koa) model:  1.05E+005 
   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 = 300.7476 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.607 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 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    :  4848
      Log Koc:  3.686 

 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 = 0.552 (BCF = 3.567)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.226E+014  hours   (2.177E+013 days)
    Half-Life from Model Lake : 5.701E+015  hours   (2.375E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.66e-006       0.827        1000       
   Water     33.9            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  0.0963          3.89e+004    0          
     Persistence Time: 2.24e+003 hr

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