ChemSpider 2D Image | 7-{[5-(4-Isopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-4-methyl-2H-chromen-2-one | C25H20N2O3S

7-{[5-(4-Isopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-4-methyl-2H-chromen-2-one

  • Molecular FormulaC25H20N2O3S
  • Average mass428.503 Da
  • Monoisotopic mass428.119476 Da
  • ChemSpider ID4183204

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-[[5-[4-(1-methylethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy]- [ACD/Index Name]
7-{[5-(4-Isopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[5-(4-Isopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-{[5-(4-Isopropylphényl)thiéno[2,3-d]pyrimidin-4-yl]oxy}-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-methyl-7-({5-[4-(propan-2-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl}oxy)-2H-chromen-2-one
4-methyl-7-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
4-methyl-7-{5-[4-(methylethyl)phenyl]thiopheno[3,2-e]pyrimidin-4-yloxy}chromen-2-one
670270-41-4 [RN]
7-((5-(4-isopropylphenyl)thieno[2,3-d]pyrimidin-4-yl)oxy)-4-methyl-2H-chromen-2-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10544.85
    ACD/KOC (pH 5.5): 26379.50
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10546.11
    ACD/KOC (pH 7.4): 26382.66
    Polar Surface Area: 90 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 331.1±3.0 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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.04872
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.332E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -7.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0418
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0008
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 13.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.2473 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.984 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 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    :  2.886E+005
      Log Koc:  5.460 

 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 = 3.466 (BCF = 2926)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+006  hours   (9.768E+004 days)
    Half-Life from Model Lake : 2.557E+007  hours   (1.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0167          0.65         1000       
   Water     7.96            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  42.7            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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