Found 2567 results

Search term: MF = 'C_{21}H_{23}N_{3}O_{3}S_{2}'
ChemSpider 2D Image | 1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone | C21H23N3O3S2

1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone

  • Molecular FormulaC21H23N3O3S2
  • Average mass429.556 Da
  • Monoisotopic mass429.118073 Da
  • ChemSpider ID852881

More details:

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

1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-2-[(5,6-diméthylthiéno[2,3-d]pyrimidin-4-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]- [ACD/Index Name]
1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-((5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio)ethanone
2-{[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
2-{[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
690960-48-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42052650 [DBID]
ZINC00630522 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 646.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.5±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 117.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 569.15
    ACD/KOC (pH 5.5): 3264.27
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 569.18
    ACD/KOC (pH 7.4): 3264.46
    Polar Surface Area: 118 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 314.6±5.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-010 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):  1.838
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -15.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1810
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8549  (months      )
   Biowin4 (Primary Survey Model) :   3.3821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0175
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7879
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 18.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  1.01E+006 
   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 = 279.4340 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.560 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.791E+004
      Log Koc:  4.763 

 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 = 2.039 (BCF = 109.3)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.644E+013  hours   (2.352E+012 days)
    Half-Life from Model Lake : 6.157E+014  hours   (2.565E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       6.72e-007       0.919        1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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