ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone | C22H19N3OS

3,4-Dihydro-2(1H)-isoquinolinyl(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone

  • Molecular FormulaC22H19N3OS
  • Average mass373.471 Da
  • Monoisotopic mass373.124878 Da
  • ChemSpider ID1744512

More details:

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

3,4-Dihydro-2(1H)-isochinolinyl(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl(3-méthyl-1-phényl-1H-thiéno[2,3-c]pyrazol-5-yl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)- [ACD/Index Name]
3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1-phenylthieno[2,3-c]pyrazol-5-yl)methanone
3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1-phenyl-thieno[2,3-c]pyrazol-5-yl)methanone
3,4-dihydroisoquinolin-2(1H)-yl(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
306958-90-7 [RN]

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

MLS000054820 [DBID]
SMR000060300 [DBID]
ZINC03216610 [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: 536.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.716
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2772.07
    ACD/KOC (pH 5.5): 10136.35
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2773.69
    ACD/KOC (pH 7.4): 10142.28
    Polar Surface Area: 66 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 281.3±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1.059
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -14.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0173
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1919  (months      )
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2403
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0888
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  1.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8768 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.7E+005
      Log Koc:  5.231 

 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 = 2.568 (BCF = 369.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.852E+013  hours   (7.716E+011 days)
    Half-Life from Model Lake :  2.02E+014  hours   (8.418E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       3.34e-007       6.13         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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