ChemSpider 2D Image | 4-(2,4-Dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}butanamide | C24H31N5O4S

4-(2,4-Dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}butanamide

  • Molecular FormulaC24H31N5O4S
  • Average mass485.599 Da
  • Monoisotopic mass485.209686 Da
  • ChemSpider ID2496291

More details:

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

4-(2,4-Dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}butanamid [German] [ACD/IUPAC Name]
4-(2,4-Dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}butanamide [ACD/IUPAC Name]
4-(2,4-Dioxo-1,4-dihydrothiéno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[4-(4-méthoxyphényl)-1-pipérazinyl]propyl}butanamide [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine-3(2H)-butanamide, 1,4-dihydro-N-[3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl]-2,4-dioxo- [ACD/Index Name]
4-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}butanamide

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

MLS000044692 [DBID]
SMR000022636 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.52
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 29.99
ACD/KOC (pH 7.4): 329.98
Polar Surface Area: 122 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 384.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-018  (Modified Grain method)
    Subcooled liquid VP: 3.56E-015 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):  100.1
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.16 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 :   1.97E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.894E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -23.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4479
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1593
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6359
 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):  4.75E-013 Pa (3.56E-015 mm Hg)
  Log Koa (Koawin est  ): 24.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+006 
       Octanol/air (Koa) model:  3.93E+011 
   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 = 339.9711 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.652 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  1.49E+004
      Log Koc:  4.173 

 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 = 0.154 (BCF = 1.425)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.549E+021  hours   (2.729E+020 days)
    Half-Life from Model Lake : 7.145E+022  hours   (2.977E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.1e-009        0.748        1000       
   Water     45.5            4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

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