ChemSpider 2D Image | 1-Azepanyl(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone | C15H15ClFNOS

1-Azepanyl(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone

  • Molecular FormulaC15H15ClFNOS
  • Average mass311.802 Da
  • Monoisotopic mass311.054688 Da
  • ChemSpider ID1810913

More details:






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

1-Azepanyl(3-chlor-6-fluor-1-benzothiophen-2-yl)methanon [German] [ACD/IUPAC Name]
1-Azepanyl(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone [ACD/IUPAC Name]
1-Azépanyl(3-chloro-6-fluoro-1-benzothiophén-2-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-chloro-6-fluorobenzo[b]thien-2-yl)(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-(3-CHLORO-6-FLUORO-1-BENZOTHIOPHENE-2-CARBONYL)AZEPANE

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

Enamine_004585 [DBID]
ZINC03310686 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1142.04
ACD/KOC (pH 5.5): 5373.87
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1142.04
ACD/KOC (pH 7.4): 5373.87
Polar Surface Area: 49 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 232.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-006 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):  1.754
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9919 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8424  (months      )
   Biowin4 (Primary Survey Model) :   3.4514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1404
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5525 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.06E+004
      Log Koc:  4.314 

 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 = 2.705 (BCF = 506.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+006  hours   (6.429E+004 days)
    Half-Life from Model Lake : 1.683E+007  hours   (7.014E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00436         7.22         1000       
   Water     7.95            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.51            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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