ChemSpider 2D Image | 2-{[2-(4-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(2-phenylethyl)acetamide | C24H22FN5O3S

2-{[2-(4-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(2-phenylethyl)acetamide

  • Molecular FormulaC24H22FN5O3S
  • Average mass479.527 Da
  • Monoisotopic mass479.142731 Da
  • ChemSpider ID2665223

More details:

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

2-{[2-(4-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-{[2-(4-Fluorophényl)-6,8-diméthyl-5,7-dioxo-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-{[2-(4-Fluorphenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-6,8-dimethyl-5,7-dioxopyrimido[4,5-d]pyrimidin-4-yl]thio]-N-(2-phenylethyl)- [ACD/Index Name]
2-((2-(4-fluorophenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-phenethylacetamide
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
2-{[2-(4-fluorophenyl)-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(2-phenylethyl)acetamide
852170-70-8 [RN]

    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: 1.681
    Molar Refractivity: 126.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.77
    ACD/KOC (pH 5.5): 1747.64
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.78
    ACD/KOC (pH 7.4): 1747.71
    Polar Surface Area: 121 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 74.8±5.0 dyne/cm
    Molar Volume: 334.7±5.0 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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-018  (Modified Grain method)
    Subcooled liquid VP: 8.05E-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):  1.859
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.979E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -18.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1022
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4525
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6014
 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):  1.07E-012 Pa (8.05E-015 mm Hg)
  Log Koa (Koawin est  ): 21.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+006 
       Octanol/air (Koa) model:  1.92E+009 
   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 =  36.5456 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.849E+004
      Log Koc:  4.267 

 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 = 1.749 (BCF = 56.15)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+017  hours   (1.129E+016 days)
    Half-Life from Model Lake : 2.957E+018  hours   (1.232E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.8e-006        7.02         1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

    Click to predict properties on the Chemicalize site


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