ChemSpider 2D Image | 5-(3,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one | C21H18N2O4S

5-(3,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID923377

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

5-(3,4-Dimethoxy-phenyl)-3-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
5-(3,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-3-(4-méthoxyphényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)- [ACD/Index Name]
446045-37-0 [RN]
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
AC1LLDPX
AGN-PC-0K09VW
CHEMBL1602765
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06106629 [DBID]
ZINC00798346 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.4±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.53
    ACD/KOC (pH 5.5): 1536.01
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.53
    ACD/KOC (pH 7.4): 1536.02
    Polar Surface Area: 89 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 300.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  14.15
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1656
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3284
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1385
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 13.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  5.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3800 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.111E+004
      Log Koc:  4.709 

 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 = 1.437 (BCF = 27.32)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+009  hours   (7.308E+007 days)
    Half-Life from Model Lake : 1.913E+010  hours   (7.972E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00302         1.65         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.184           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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