ChemSpider 2D Image | A-123189 | C26H28N4O3S

A-123189

  • Molecular FormulaC26H28N4O3S
  • Average mass476.591 Da
  • Monoisotopic mass476.188202 Da
  • ChemSpider ID8066837

More details:






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

3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-5-(3-methylphenyl)thieno[2,3-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-5-(3-methylphenyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-{2-[4-(2-Méthoxyphényl)-1-pipérazinyl]éthyl}-5-(3-méthylphényl)thiéno[2,3-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
A-123189
Thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, 3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-5-(3-methylphenyl)- [ACD/Index Name]
255713-53-2 [RN]
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1H-thieno[3,2-e]pyrimidine-2,4-dione
3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-5-(3-methylphenyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-5-m-tolyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
A 123189
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 41.81
ACD/KOC (pH 5.5): 171.83
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1148.07
ACD/KOC (pH 7.4): 4718.06
Polar Surface Area: 93 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 377.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.2256
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36922 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -15.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2967
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3886
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8520
 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):  1.92E-011 Pa (1.44E-013 mm Hg)
  Log Koa (Koawin est  ): 19.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+005 
       Octanol/air (Koa) model:  1.95E+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 = 353.8525 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.764 Min
   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    :  1.407E+005
      Log Koc:  5.148 

 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 = 2.592 (BCF = 390.9)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+014  hours   (9.104E+012 days)
    Half-Life from Model Lake : 2.384E+015  hours   (9.931E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000137        0.684        1000       
   Water     3.83            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.39            3.89e+004    0          
     Persistence Time: 8.22e+003 hr




                    

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