ChemSpider 2D Image | 3-Benzyl-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amine | C20H22N2S

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

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID816091

More details:

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

3-Benzyl-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amin [German] [ACD/IUPAC Name]
3-Benzyl-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-b]pyridin-4-amine [ACD/IUPAC Name]
3-Benzyl-2-méthyl-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-2-methyl-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[1,2-b]pyridin-4-amine
575471-23-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.26
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 29.14
    ACD/KOC (pH 5.5): 75.95
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 50.38
    ACD/KOC (pH 7.4): 131.30
    Polar Surface Area: 67 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 268.8±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-010  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  0.03746
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.798E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.6525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0742  (months      )
   Biowin4 (Primary Survey Model) :   3.0049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4303
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7979
 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):  9.29E-006 Pa (6.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4519 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.967E+006
      Log Koc:  6.598 

 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 = 4.154 (BCF = 1.425e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+007  hours   (2.688E+006 days)
    Half-Life from Model Lake : 7.037E+008  hours   (2.932E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00068         1.21         1000       
   Water     1.85            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.2            1.3e+004     0          
     Persistence Time: 5.55e+003 hr

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