ChemSpider 2D Image | 3-Methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amine | C19H20N2S

3-Methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amine

  • Molecular FormulaC19H20N2S
  • Average mass308.440 Da
  • Monoisotopic mass308.134705 Da
  • ChemSpider ID723537

More details:

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

3-Methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amin [German] [ACD/IUPAC Name]
3-Methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amine [ACD/IUPAC Name]
3-Méthyl-2-phényl-6,7,8,9-tétrahydro-5H-cyclohepta[4,5]thiéno[2,3-b]pyridin-4-amine [French] [ACD/IUPAC Name]
5H-Cyclohepta[4,5]thieno[2,3-b]pyridin-4-amine, 6,7,8,9-tetrahydro-3-methyl-2-phenyl- [ACD/Index Name]
378774-32-4 [RN]
3-Methyl-2-phenyl-6,7,8,9-tetrahydro-5H-10-thia-1-aza-benzo[a]azulen-4-ylamine
3-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-c]pyridin-4-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.0±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.81
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 12.56
    ACD/KOC (pH 5.5): 42.35
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 80.49
    ACD/KOC (pH 7.4): 271.30
    Polar Surface Area: 67 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 254.7±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-010  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.1191
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6591
   Biowin2 (Non-Linear Model)     :   0.5627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.0936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3328
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6761
 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):  8.05E-006 Pa (6.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0601 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.195E+006
      Log Koc:  6.342 

 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 = 3.776 (BCF = 5966)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.293E+007  hours   (3.039E+006 days)
    Half-Life from Model Lake : 7.956E+008  hours   (3.315E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.000784        1.22         1000       
   Water     2.96            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  43.9            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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