ChemSpider 2D Image | 1-methyl-8-[4-(quinolin-2-ylmethoxy)phenoxy]-4H,5H-thieno[3,4-g]indazole-6-carboxamide | C27H22N4O3S

1-methyl-8-[4-(quinolin-2-ylmethoxy)phenoxy]-4H,5H-thieno[3,4-g]indazole-6-carboxamide

  • Molecular FormulaC27H22N4O3S
  • Average mass482.554 Da
  • Monoisotopic mass482.141266 Da
  • ChemSpider ID8002293

More details:

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

1H-Thieno[3,4-g]indazole-6-carboxamide, 4,5-dihydro-1-methyl-8-[4-(2-quinolinylmethoxy)phenoxy]- [ACD/Index Name]
1-Méthyl-8-[4-(2-quinoléinylméthoxy)phénoxy]-4,5-dihydro-1H-thiéno[3,4-g]indazole-6-carboxamide [French] [ACD/IUPAC Name]
1-Methyl-8-[4-(2-quinolinylmethoxy)phenoxy]-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxamide [ACD/IUPAC Name]
1-methyl-8-[4-(quinolin-2-ylmethoxy)phenoxy]-4H,5H-thieno[3,4-g]indazole-6-carboxamide
1-methyl-8-{4-[(quinolin-2-yl)methoxy]phenoxy}-1H,4H,5H-thieno[3,4-g]indazole-6-carboxamide
364762-86-7 [RN]
8-[4-(2-Chinolinylmethoxy)phenoxy]-1-methyl-4,5-dihydro-1H-thieno[3,4-g]indazol-6-carboxamid [German] [ACD/IUPAC Name]
1-methyl-8-[4-(quinolin-2-ylmethoxy)phenoxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
4,5-dihydro-1-methyl-8-[4-(2-quinolinylmethoxy)phenoxy]-1H-thieno[3,4-g]indazole-6-carboxamide
5-(3-oxo-3-phenylprop-1-en-1-yl)furan-2-carbaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 699.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 376.8±31.5 °C
    Index of Refraction: 1.734
    Molar Refractivity: 134.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1203.45
    ACD/KOC (pH 5.5): 5550.29
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1225.34
    ACD/KOC (pH 7.4): 5651.27
    Polar Surface Area: 121 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 336.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-017  (Modified Grain method)
    Subcooled liquid VP: 5.68E-014 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):  0.003347
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.052E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -18.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1011
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8126  (months      )
   Biowin4 (Primary Survey Model) :   3.3741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2827
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7560
 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):  7.57E-012 Pa (5.68E-014 mm Hg)
  Log Koa (Koawin est  ): 23.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+005 
       Octanol/air (Koa) model:  7.29E+010 
   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 = 133.1880 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   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    :  1.759E+006
      Log Koc:  6.245 

 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 = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+017  hours   (5.536E+015 days)
    Half-Life from Model Lake : 1.449E+018  hours   (6.039E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.43e-006       1.93         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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