ChemSpider 2D Image | 2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine | C25H21NO2S

2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID7257867

More details:






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

[1]Benzothieno[2,3-b]pyridine, 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4-phenyl- [ACD/Index Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phényl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-b]pyridine [French] [ACD/IUPAC Name]

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

ZINC07847575 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 327.5±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 85150.13
ACD/KOC (pH 5.5): 112360.80
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99899.91
ACD/KOC (pH 7.4): 131824.05
Polar Surface Area: 60 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 312.6±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-012  (Modified Grain method)
    Subcooled liquid VP: 8.85E-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):  0.01832
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -8.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1001
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1713  (months      )
   Biowin4 (Primary Survey Model) :   3.1197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4381
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9770
 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):  1.18E-007 Pa (8.85E-010 mm Hg)
  Log Koa (Koawin est  ): 14.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.4 
       Octanol/air (Koa) model:  187 
   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 = 389.2365 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.785 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  3.281E+005
      Log Koc:  5.516 

 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 = 4.012 (BCF = 1.028e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.767E+007  hours   (1.153E+006 days)
    Half-Life from Model Lake : 3.018E+008  hours   (1.258E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00565         0.493        1000       
   Water     2.65            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr




                    

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