ChemSpider 2D Image | 2-Methyl-4-[(2-methyl-8-quinolinyl)oxy]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine | C21H19N3OS

2-Methyl-4-[(2-methyl-8-quinolinyl)oxy]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

  • Molecular FormulaC21H19N3OS
  • Average mass361.460 Da
  • Monoisotopic mass361.124878 Da
  • ChemSpider ID1033457

More details:

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-[(2-methyl-8-quinolinyl)oxy]- [ACD/Index Name]
2-Methyl-4-[(2-methyl-8-chinolinyl)oxy]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
2-Méthyl-4-[(2-méthyl-8-quinoléinyl)oxy]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
2-Methyl-4-[(2-methyl-8-quinolinyl)oxy]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
2-methyl-4-((2-methylquinolin-8-yl)oxy)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
2-methyl-4-(2-methyl(8-quinolyloxy))-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine
2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
2-methyl-8-quinolinyl 2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl ether
315683-46-6 [RN]
5-methyl-3-[(2-methylquinolin-8-yl)oxy]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15539297 [DBID]
ZINC01006929 [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: 1.704
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3839.12
    ACD/KOC (pH 5.5): 12790.16
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3848.68
    ACD/KOC (pH 7.4): 12822.02
    Polar Surface Area: 76 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 276.8±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-011  (Modified Grain method)
    Subcooled liquid VP: 7.35E-009 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):  0.002073
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -9.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9261
   Biowin2 (Non-Linear Model)     :   0.9193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0429  (months      )
   Biowin4 (Primary Survey Model) :   3.1292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1159
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6902
 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):  9.8E-007 Pa (7.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3957 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.768E+005
      Log Koc:  5.761 

 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 = 4.075 (BCF = 1.189e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.446E+008  hours   (1.019E+007 days)
    Half-Life from Model Lake : 2.669E+009  hours   (1.112E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00175         1.25         1000       
   Water     2.05            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 5.29e+003 hr

    Click to predict properties on the Chemicalize site


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