ChemSpider 2D Image | 2-{[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinone | C21H19N3O2S

2-{[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinone

  • Molecular FormulaC21H19N3O2S
  • Average mass377.460 Da
  • Monoisotopic mass377.119812 Da
  • ChemSpider ID2209961

More details:

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

2-{[2-(3,4-Dihydro-2(1H)-isochinolinyl)-2-oxoethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]sulfanyl}-6-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]thio]-6-phenyl- [ACD/Index Name]
Ethanone, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)thio]-
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-(4-hydroxy-6-phenyl-pyrimidin-2-ylsulfanyl)-ethanone
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]ethanone
2-(4-hydroxy-6-phenylpyrimidin-2-ylthio)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-phenyl-1H-pyrimidin-4-one
2-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]thio}-6-phenyl-4-pyrimidinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0016913 [DBID]
ZINC04147675 [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: 608.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 322.0±34.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 108.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 138.73
    ACD/KOC (pH 5.5): 1175.49
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 35.77
    ACD/KOC (pH 7.4): 303.08
    Polar Surface Area: 87 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 285.8±7.0 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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  51.74
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.145E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -15.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2463
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6692
 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):  5.01E-010 Pa (3.76E-012 mm Hg)
  Log Koa (Koawin est  ): 17.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+003 
       Octanol/air (Koa) model:  8.09E+004 
   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 = 120.8373 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2.123E+006
      Log Koc:  6.327 

 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 = 1.023 (BCF = 10.55)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.818E+013  hours   (3.674E+012 days)
    Half-Life from Model Lake : 9.619E+014  hours   (4.008E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.48e-005       1.83         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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