ChemSpider 2D Image | 2-(2-Thienyl)azepan | C10H15NS

2-(2-Thienyl)azepan

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID3612599

More details:

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

1H-Azepine, hexahydro-2-(2-thienyl)- [ACD/Index Name]
2-(2-Thienyl)azepan
2-(2-Thienyl)azepan [German] [ACD/IUPAC Name]
2-(2-Thienyl)azepane [ACD/IUPAC Name]
2-(2-Thiényl)azépane [French] [ACD/IUPAC Name]
2-Thiophen-2-yl-azepane
383128-98-1 [RN]
1H-AZEPINE,HEXAHYDRO-2-(2-THIENYL)-
2-(thiophen-2-yl)azepane
2-(THIOPHEN-2-YL)AZEPANE|2-(THIOPHEN-2-YL)AZEPANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02663696 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 283.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 125.0±24.0 °C
    Index of Refraction: 1.532
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.52
    Polar Surface Area: 40 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 173.9±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000972  (Modified Grain method)
    Subcooled liquid VP: 0.00313 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):  1165
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4352.9 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 :   9.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -4.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3196
   Biowin6 (MITI Non-Linear Model):   0.2338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1601
 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):  0.417 Pa (0.00313 mm Hg)
  Log Koa (Koawin est  ): 7.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-006 
       Octanol/air (Koa) model:  8.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00026 
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  0.000648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1375 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3528
      Log Koc:  3.547 

 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 = 1.713 (BCF = 51.65)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      790.5  hours   (32.94 days)
    Half-Life from Model Lake :       8737  hours   (364 days)

 Removal In Wastewater Treatment:
    Total removal:               7.01  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.21            2.07         1000       
   Water     25.2            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.538           3.24e+003    0          
     Persistence Time: 460 hr

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