ChemSpider 2D Image | Benzyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate | C26H23NO2S

Benzyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate

  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID7257922

More details:






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

[1]Benzothieno[2,3-b]pyridine-3-carboxylic acid, 5,6,7,8-tetrahydro-2-methyl-4-phenyl-, phenylmethyl ester [ACD/Index Name]
2-Méthyl-4-phényl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-b]pyridine-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate [ACD/IUPAC Name]
Benzyl-2-methyl-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-carboxylat [German] [ACD/IUPAC Name]

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

ZINC07847629 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 590.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.0±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 123.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.63
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 213639.66
ACD/KOC (pH 5.5): 225607.73
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 219191.95
ACD/KOC (pH 7.4): 231471.06
Polar Surface Area: 67 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 333.2±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) =  7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.08E-010 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):  0.0005709
       log Kow used: 7.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.78  (KowWin est)
  Log Kaw used:  -9.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1450
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1784
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3727
 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):  8.11E-008 Pa (6.08E-010 mm Hg)
  Log Koa (Koawin est  ): 16.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37 
       Octanol/air (Koa) model:  2.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9093 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.008 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    :  1.385E+007
      Log Koc:  7.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.739 (BCF = 5487)
       log Kow used: 7.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.632E+007  hours   (3.18E+006 days)
    Half-Life from Model Lake : 8.326E+008  hours   (3.469E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.023           4.02         1000       
   Water     1.32            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 5.2e+003 hr




                    

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