ChemSpider 2D Image | 5-(3-Fluorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione | C14H12FN3O2S

5-(3-Fluorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione

  • Molecular FormulaC14H12FN3O2S
  • Average mass305.327 Da
  • Monoisotopic mass305.063416 Da
  • ChemSpider ID4091236

More details:

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

5-(3-Fluorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [ACD/IUPAC Name]
5-(3-Fluorophényl)-2-(méthylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [French] [ACD/IUPAC Name]
5-(3-Fluorphenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidin-4,7(1H,6H)-dion [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione, 5-(3-fluorophenyl)-5,8-dihydro-2-(methylthio)- [ACD/Index Name]
5-(3-fluorophenyl)-2-(methylthio)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
5-(3-fluorophenyl)-2-methylsulfanyl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
5-(3-fluorophenyl)-4-hydroxy-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
5-(3-fluorophenyl)-7-hydroxy-2-(methylsulfanyl)-5,6-dihydropyrido[2,3-d]pyrimidin-4(3H)-one
5-(3-Fluoro-phenyl)-7-hydroxy-2-methylsulfanyl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
878432-81-6 [RN]

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

BAS 13475241 [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: 1.716
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.94
    ACD/KOC (pH 5.5): 139.25
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.94
    ACD/KOC (pH 7.4): 139.25
    Polar Surface Area: 96 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 197.7±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-013  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  2865
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0570
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9884  (months      )
   Biowin4 (Primary Survey Model) :   3.5576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3945
 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):  1.26E-008 Pa (9.42E-011 mm Hg)
  Log Koa (Koawin est  ): 11.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  0.209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0830 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 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
   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    :  4.187E+004
      Log Koc:  4.622 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.105E+009  hours   (2.96E+008 days)
    Half-Life from Model Lake :  7.75E+010  hours   (3.229E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0184          1.02         1000       
   Water     48              1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0981          1.3e+004     0          
     Persistence Time: 1.04e+003 hr

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