ChemSpider 2D Image | 6H-Benzo[h]cyclohepta[4,5]thieno[2,3-b]quinolin-7-amine, 5,8,9,10,11,12-hexahydro- | C20H20N2S

6H-Benzo[h]cyclohepta[4,5]thieno[2,3-b]quinolin-7-amine, 5,8,9,10,11,12-hexahydro-

  • Molecular FormulaC20H20N2S
  • Average mass320.451 Da
  • Monoisotopic mass320.134705 Da
  • ChemSpider ID822661

More details:

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

6H-Benzo[h]cyclohepta[4,5]thieno[2,3-b]quinolin-7-amine, 5,8,9,10,11,12-hexahydro-
5,6,8,9,10,11,12-heptahydrobenzo[1',2'-7,8]quinolino[2,3-b]cyclohepta[1,2-d]thiophene-7-ylamine
5,8,9,10,11,12-Hexahydro-6H-13-thia-14-aza-azuleno[1,2-b]phenanthren-7-ylamine
5,8,9,10,11,12-hexahydro-6H-benzo[h]cyclohepta[4,5]thieno[2,3-b]quinolin-7-amine
519167-44-3 [RN]
6,8,9,10,11,12-hexahydro-5H-benzo[h]cyclohepta[4,5]thieno[2,3-b]quinolin-7-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.8±30.1 °C
    Index of Refraction: 1.717
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 7.63
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 65.24
    ACD/KOC (pH 5.5): 137.33
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 376.78
    ACD/KOC (pH 7.4): 793.20
    Polar Surface Area: 67 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 249.7±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  0.003338
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5799
   Biowin2 (Non-Linear Model)     :   0.2423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0567  (months      )
   Biowin4 (Primary Survey Model) :   3.0029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5296
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6706
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9613 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.425E+006
      Log Koc:  6.646 

 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 = 4.111 (BCF = 1.29e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+008  hours   (6.375E+006 days)
    Half-Life from Model Lake : 1.669E+009  hours   (6.955E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000829        1.21         1000       
   Water     1.93            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

    Click to predict properties on the Chemicalize site


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