ChemSpider 2D Image | 2-[(3-Fluorobenzyl)sulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione | C21H18FN3O4S

2-[(3-Fluorobenzyl)sulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione

  • Molecular FormulaC21H18FN3O4S
  • Average mass427.449 Da
  • Monoisotopic mass427.100189 Da
  • ChemSpider ID4093147

More details:

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

2-[(3-Fluorbenzyl)sulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-4,7(1H,6H)-dion [German] [ACD/IUPAC Name]
2-[(3-Fluorobenzyl)sulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [ACD/IUPAC Name]
2-[(3-Fluorobenzyl)sulfanyl]-5-(4-hydroxy-3-méthoxyphényl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [French] [ACD/IUPAC Name]
pyrido[2,3-d]pyrimidin-4(3H)-one, 2-[[(3-fluorophenyl)methyl]thio]-5,6-dihydro-7-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-
Pyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione, 2-[[(3-fluorophenyl)methyl]thio]-5,8-dihydro-5-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
2-(3-Fluoro-benzylsulfanyl)-7-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5,6-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
2-[(3-fluorobenzyl)sulfanyl]-7-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5,6-dihydropyrido[2,3-d]pyrimidin-4(3H)-one
2-[(3-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
878433-06-8 [RN]

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

BAS 13475508 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 109.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.86
    ACD/KOC (pH 5.5): 386.31
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.77
    ACD/KOC (pH 7.4): 385.04
    Polar Surface Area: 125 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 285.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-019  (Modified Grain method)
    Subcooled liquid VP: 5.85E-016 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):  65.36
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3083.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -17.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2466
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1439
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4294
 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):  7.8E-014 Pa (5.85E-016 mm Hg)
  Log Koa (Koawin est  ): 19.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+007 
       Octanol/air (Koa) model:  4.84E+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 = 167.6735 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.982E+006
      Log Koc:  6.297 

 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 = 0.652 (BCF = 4.489)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+016  hours   (7.064E+014 days)
    Half-Life from Model Lake : 1.849E+017  hours   (7.706E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00151         0.87         1000       
   Water     30.5            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement