ChemSpider 2D Image | 1,3,7-Trimethyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione | C21H24N6O3S

1,3,7-Trimethyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC21H24N6O3S
  • Average mass440.519 Da
  • Monoisotopic mass440.163055 Da
  • ChemSpider ID3547349

More details:

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

1,3,7-Trimethyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}pyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3,7-Trimethyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1,3,7-Triméthyl-5-{[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 1,3,7-trimethyl-5-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]- [ACD/Index Name]
1,3,7-trimethyl-5-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
1,3,7-trimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
1,3,7-trimethyl-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
852167-91-0 [RN]

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

MLS000102196 [DBID]
SMR000017182 [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: 659.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.4±34.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.00
    ACD/KOC (pH 5.5): 167.52
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.06
    ACD/KOC (pH 7.4): 168.51
    Polar Surface Area: 115 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 80.6±5.0 dyne/cm
    Molar Volume: 306.4±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  90.77
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.046E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -19.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.4008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8638  (months      )
   Biowin4 (Primary Survey Model) :   3.0660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3449
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0506
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 20.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  2.28E+008 
   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 = 222.5295 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 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    :  1276
      Log Koc:  3.106 

 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 = 0.450 (BCF = 2.816)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+018  hours   (6.298E+016 days)
    Half-Life from Model Lake : 1.649E+019  hours   (6.87E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.24e-008       1.15         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement