ChemSpider 2D Image | 2-{4-[2-(2-Methoxyphenoxy)ethoxy]phenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C25H24N2O4S

2-{4-[2-(2-Methoxyphenoxy)ethoxy]phenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC25H24N2O4S
  • Average mass448.534 Da
  • Monoisotopic mass448.145691 Da
  • ChemSpider ID1451051

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]- [ACD/Index Name]
2-{4-[2-(2-Methoxyphenoxy)ethoxy]phenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{4-[2-(2-Methoxyphenoxy)ethoxy]phenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{4-[2-(2-Méthoxyphénoxy)éthoxy]phényl}-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-{4-[2-(2-Methoxy-phenoxy)-ethoxy]-phenyl}-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
380584-28-1 [RN]

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

ChemDiv3_002282 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 123.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1388.23
    ACD/KOC (pH 5.5): 6179.75
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1387.86
    ACD/KOC (pH 7.4): 6178.11
    Polar Surface Area: 97 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 331.9±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-017  (Modified Grain method)
    Subcooled liquid VP: 1.18E-013 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):  0.004834
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.499E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -13.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2492
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8297  (months      )
   Biowin4 (Primary Survey Model) :   3.5003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1831
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4724
 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):  1.57E-011 Pa (1.18E-013 mm Hg)
  Log Koa (Koawin est  ): 20.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+005 
       Octanol/air (Koa) model:  5.42E+007 
   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 =  86.4236 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.366E+006
      Log Koc:  6.374 

 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 = 4.257 (BCF = 1.809e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.066E+012  hours   (1.694E+011 days)
    Half-Life from Model Lake : 4.435E+013  hours   (1.848E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.00884         2.97         1000       
   Water     1.76            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement