ChemSpider 2D Image | 7,9-Dimethyl-3-(2-oxo-2-phenylethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one | C19H15N3O2S

7,9-Dimethyl-3-(2-oxo-2-phenylethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC19H15N3O2S
  • Average mass349.406 Da
  • Monoisotopic mass349.088501 Da
  • ChemSpider ID2093679

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

7,9-Dimethyl-3-(2-oxo-2-phenylethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
7,9-Dimethyl-3-(2-oxo-2-phenylethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
7,9-Diméthyl-3-(2-oxo-2-phényléthyl)pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one, 7,9-dimethyl-3-(2-oxo-2-phenylethyl)- [ACD/Index Name]
11,13-dimethyl-5-(2-oxo-2-phenylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
7,9-dimethyl-3-phenacylpyrido[2,3]thieno[2,4-d]pyrimidin-4-one
7,9-dimethyl-3-phenacyl-pyrido[2,3]thieno[2,4-d]pyrimidin-4-one
716347-05-6 [RN]
AC1MDQOD
AC1Q2PBA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge4_001490 [DBID]
ZINC00157374 [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: 580.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±32.9 °C
    Index of Refraction: 1.717
    Molar Refractivity: 99.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 2.73
    ACD/KOC (pH 5.5): 24.59
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 72.49
    ACD/KOC (pH 7.4): 653.26
    Polar Surface Area: 91 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 251.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-009 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):  6.501
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2431.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.769E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0356
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2226  (months      )
   Biowin4 (Primary Survey Model) :   3.3947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1562
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3295 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.138E+004
      Log Koc:  4.330 

 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 = 1.149 (BCF = 14.1)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.08E+012  hours   (2.533E+011 days)
    Half-Life from Model Lake : 6.633E+013  hours   (2.764E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       5.55e-007       3.32         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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