ChemSpider 2D Image | 3-{6-[(4-Methyl-1-piperazinyl)methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-2-yl}phenol | C22H27N5O2S

3-{6-[(4-Methyl-1-piperazinyl)methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-2-yl}phenol

  • Molecular FormulaC22H27N5O2S
  • Average mass425.547 Da
  • Monoisotopic mass425.188538 Da
  • ChemSpider ID9843794

More details:

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

3-{6-[(4-Methyl-1-piperazinyl)methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-2-yl}phenol [German] [ACD/IUPAC Name]
3-{6-[(4-Methyl-1-piperazinyl)methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-2-yl}phenol [ACD/IUPAC Name]
3-{6-[(4-Méthyl-1-pipérazinyl)méthyl]-4-(4-morpholinyl)thiéno[3,2-d]pyrimidin-2-yl}phénol [French] [ACD/IUPAC Name]
3-{6-[(4-methylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}phenol
885616-78-4 [RN]
Phenol, 3-[6-[(4-methyl-1-piperazinyl)methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-2-yl]- [ACD/Index Name]
3-(6-((4-methylpiperazin-1-yl)methyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)phenol
3-[6-(4-Methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]-phenol
3-[6-[(4-Methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL523379/
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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: 1.664
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.62
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 8.27
ACD/KOC (pH 7.4): 125.33
Polar Surface Area: 93 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 323.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-014  (Modified Grain method)
    Subcooled liquid VP: 7.73E-012 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):  795.7
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -21.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3997  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5991
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0892
 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):  1.03E-009 Pa (7.73E-012 mm Hg)
  Log Koa (Koawin est  ): 23.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+003 
       Octanol/air (Koa) model:  6.43E+010 
   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 = 517.5436 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.880 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.555E+005
      Log Koc:  5.192 

 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 = 1.116 (BCF = 13.06)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.644E+019  hours   (2.352E+018 days)
    Half-Life from Model Lake : 6.157E+020  hours   (2.565E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.41e-011       0.496        1000       
   Water     14.8            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.17e+003 hr

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