ChemSpider 2D Image | 2-Methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine | C19H22N6S

2-Methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

  • Molecular FormulaC19H22N6S
  • Average mass366.483 Da
  • Monoisotopic mass366.162659 Da
  • ChemSpider ID898833

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

[1]Benzothieno[2,3-d]pyrimidine, 5,6,7,8-tetrahydro-2-methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
2-Methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
2-Méthyl-4-[4-(2-pyrimidinyl)-1-pipérazinyl]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
2-Methyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
2-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
2-methyl-4-(4-pyrimidin-2-ylpiperazinyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine
379238-21-8 [RN]
AC1LKQ7M
AGN-PC-0JZT6W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40827552 [DBID]
ZINC00723837 [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: 1.681
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 57.96
    ACD/KOC (pH 5.5): 371.59
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 363.09
    ACD/KOC (pH 7.4): 2327.91
    Polar Surface Area: 86 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 69.5±3.0 dyne/cm
    Molar Volume: 276.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  0.1946
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3266
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6551  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5374  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4747
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9353
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.2832 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.030 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+004
      Log Koc:  4.222 

 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 = 3.270 (BCF = 1861)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+008  hours   (1.39E+007 days)
    Half-Life from Model Lake : 3.639E+009  hours   (1.516E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000501        0.968        1000       
   Water     2.7             4.32e+003    1000       
   Soil      78.7            8.64e+003    1000       
   Sediment  18.6            3.89e+004    0          
     Persistence Time: 9.51e+003 hr

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