ChemSpider 2D Image | 5,6,7,8-Tetrahydro-4H-thieno[2,3-d]azepine | C8H11NS

5,6,7,8-Tetrahydro-4H-thieno[2,3-d]azepine

  • Molecular FormulaC8H11NS
  • Average mass153.245 Da
  • Monoisotopic mass153.061218 Da
  • ChemSpider ID9688567

More details:

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

4H-Thieno[2,3-d]azepine, 5,6,7,8-tetrahydro- [ACD/Index Name]
5,6,7,8-Tetrahydro-4H-thieno[2,3-d]azepin [German] [ACD/IUPAC Name]
5,6,7,8-Tetrahydro-4H-thieno[2,3-d]azepine [ACD/IUPAC Name]
5,6,7,8-Tétrahydro-4H-thiéno[2,3-d]azépine [French] [ACD/IUPAC Name]
102997-01-3 [RN]
4H,5H,6H,7H,8H-thieno[2,3-d]azepine
5,6,7,8-TETRAHYDRO-4H-THIENO-[2,3-D]AZEPINE
atoms 10 bonds 11
MFCD11044625

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 268.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 115.9±24.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 44.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): -1.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 40 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 139.5±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00841  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  2.216e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.652E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.2351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 6.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  3.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  2.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.8057 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  629.1
      Log Koc:  2.799 

 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 = 0.678 (BCF = 4.763)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        726  hours   (30.25 days)
    Half-Life from Model Lake :       8024  hours   (334.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           0.854        1000       
   Water     34.7            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 397 hr

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