ChemSpider 2D Image | Benzyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]propanoate | C25H24N2O4S

Benzyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]propanoate

  • Molecular FormulaC25H24N2O4S
  • Average mass448.534 Da
  • Monoisotopic mass448.145691 Da
  • ChemSpider ID2071671

More details:

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

2-[4-Oxo-5-(4-propoxyphényl)thiéno[2,3-d]pyrimidin-3(4H)-yl]propanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]propanoate [ACD/IUPAC Name]
Benzyl-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl]propanoat [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-3(4H)-acetic acid, α-methyl-4-oxo-5-(4-propoxyphenyl)-, phenylmethyl ester [ACD/Index Name]
457918-88-6 [RN]
benzyl 2-(4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl)propanoate
MXVMLUCYOVVAKG-UHFFFAOYSA-N
phenylmethyl 2-[4-oxo-5-(4-propoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-3-yl]propanoate

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

AP-906/41640954 [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: 609.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.1±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 126.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2356.10
    ACD/KOC (pH 5.5): 9024.28
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2356.10
    ACD/KOC (pH 7.4): 9024.28
    Polar Surface Area: 96 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 356.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  0.1063
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1783
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1292
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3370
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  614 
   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 = 157.7877 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 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    :  5.23E+005
      Log Koc:  5.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.047 (BCF = 1114)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+009  hours   (7.126E+007 days)
    Half-Life from Model Lake : 1.866E+010  hours   (7.774E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0251          1.43         1000       
   Water     10.8            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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