ChemSpider 2D Image | 6-(3-Thienyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol | C20H13NOS2

6-(3-Thienyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol

  • Molecular FormulaC20H13NOS2
  • Average mass347.453 Da
  • Monoisotopic mass347.043854 Da
  • ChemSpider ID20258733

More details:

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

6-(3-Thienyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol [ACD/IUPAC Name]
6-(3-Thienyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol [German] [ACD/IUPAC Name]
6-(3-Thiényl)-6H-benzo[b]indéno[1,2-e][1,4]thiazépin-5-ol [French] [ACD/IUPAC Name]
6H-Benz[b]indeno[1,2-e][1,4]thiazepin-5-ol, 6-(3-thienyl)- [ACD/Index Name]
11-(thiophen-3-yl)-11H-benzo[b]indeno[1,2-e][1,4]thiazepin-12-ol
6-(thiophen-3-yl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
672918-34-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 546.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 284.0±30.1 °C
    Index of Refraction: 1.776
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3279.32
    ACD/KOC (pH 5.5): 11410.20
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2375.00
    ACD/KOC (pH 7.4): 8263.69
    Polar Surface Area: 86 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 242.9±7.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.51E-011 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):  0.1705
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -9.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7404
   Biowin2 (Non-Linear Model)     :   0.3054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0478
 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):  7.35E-009 Pa (5.51E-011 mm Hg)
  Log Koa (Koawin est  ): 14.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  210 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7101 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+005
      Log Koc:  5.085 

 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 = 3.420 (BCF = 2632)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+008  hours   (7.127E+006 days)
    Half-Life from Model Lake : 1.866E+009  hours   (7.774E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00419         0.151        1000       
   Water     8.54            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement