ChemSpider 2D Image | 2-(3-Methyl-2-thienyl)azepane | C11H17NS

2-(3-Methyl-2-thienyl)azepane

  • Molecular FormulaC11H17NS
  • Average mass195.324 Da
  • Monoisotopic mass195.108170 Da
  • ChemSpider ID4282943

More details:

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

1H-Azepine, hexahydro-2-(3-methyl-2-thienyl)- [ACD/Index Name]
2-(3-Methyl-2-thienyl)azepan [German] [ACD/IUPAC Name]
2-(3-Methyl-2-thienyl)azepane [ACD/IUPAC Name]
2-(3-Méthyl-2-thiényl)azépane [French] [ACD/IUPAC Name]
2-(3-methylthiophen-2-yl)azepane
527674-19-7 [RN]
1H-azepine, hexahydro-2-(3-methyl-2-thienyl)
2-(3-methylthien-2-yl)azepane
2-azaperhydroepin-2-yl-3-methylthiophene
AC1NO5TH
More...

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

MFCD05190318 [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: 302.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 136.4±24.6 °C
    Index of Refraction: 1.529
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.45
    Polar Surface Area: 40 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 190.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    Subcooled liquid VP: 0.00143 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):  338.1
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1398.9 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 :   1.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8631
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3111
   Biowin6 (MITI Non-Linear Model):   0.1970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1162
 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):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 8.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  2.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6026 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5833
      Log Koc:  3.766 

 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 = 2.135 (BCF = 136.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      745.3  hours   (31.05 days)
    Half-Life from Model Lake :       8248  hours   (343.7 days)

 Removal In Wastewater Treatment:
    Total removal:              17.86  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0856          1.95         1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.96            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement