ChemSpider 2D Image | 5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one | C13H10N2O2S

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

  • Molecular FormulaC13H10N2O2S
  • Average mass258.296 Da
  • Monoisotopic mass258.046295 Da
  • ChemSpider ID635449

More details:

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

5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5-(4-Méthoxyphényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5-(4-methoxyphenyl)- [ACD/Index Name]
17537-76-7 [RN]
5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
5-(4-Methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-
5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
5-(4-Methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
5-(4-methoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/12529003 [DBID]
BAS 06105379 [DBID]
BIM-0036151.P001 [DBID]
CBMicro_036118 [DBID]
ZINC00137225 [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: 487.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.9±27.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.85
    ACD/KOC (pH 5.5): 326.85
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.71
    ACD/KOC (pH 7.4): 324.74
    Polar Surface Area: 79 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 183.2±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-011  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  1099
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1099.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -8.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9666
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3175
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0491
 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):  1.24E-006 Pa (9.33E-009 mm Hg)
  Log Koa (Koawin est  ): 10.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  0.00528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7008 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3488
      Log Koc:  3.543 

 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 = 0.460 (BCF = 2.886)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.557E+007  hours   (1.065E+006 days)
    Half-Life from Model Lake : 2.789E+008  hours   (1.162E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  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       0.0371          1.7          1000       
   Water     35.2            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 974 hr

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