ChemSpider 2D Image | 4-{[4-Oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid | C23H20N2O4S

4-{[4-Oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid

  • Molecular FormulaC23H20N2O4S
  • Average mass420.481 Da
  • Monoisotopic mass420.114380 Da
  • ChemSpider ID1302188

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

4-{[4-Oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[4-Oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[4-oxo-5-(4-propoxyphényl)thiéno[2,3-d]pyrimidin-3(4H)-yl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]methyl]- [ACD/Index Name]
4-[(4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
4-[[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
4-{[4-oxo-5-(4-propoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]methyl}benzoic acid
4-{[4-oxo-5-(4-propoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-3-yl]methyl}benzoic acid
457919-24-3 [RN]
AC1LV022
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41640820 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 344.2±34.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 72.32
    ACD/KOC (pH 5.5): 314.77
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 8.73
    Polar Surface Area: 107 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 316.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.496
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2455  (months      )
   Biowin4 (Primary Survey Model) :   3.5314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2879
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1206
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 18.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  5.07E+005 
   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 = 154.9586 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  5.439E+004
      Log Koc:  4.736 

 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: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+012  hours   (2.166E+011 days)
    Half-Life from Model Lake :  5.67E+013  hours   (2.362E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       7.49e-005       1.46         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.88            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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