ChemSpider 2D Image | (4-Fluoro-1-benzothiophen-2-yl)(1-pyrrolidinyl)methanone | C13H12FNOS

(4-Fluoro-1-benzothiophen-2-yl)(1-pyrrolidinyl)methanone

  • Molecular FormulaC13H12FNOS
  • Average mass249.304 Da
  • Monoisotopic mass249.062363 Da
  • ChemSpider ID1219508

More details:

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

(4-Fluor-1-benzothiophen-2-yl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
(4-Fluoro-1-benzothiophen-2-yl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(4-Fluoro-1-benzothiophén-2-yl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-fluorobenzo[b]thien-2-yl)-1-pyrrolidinyl- [ACD/Index Name]
1-(4-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine
866018-23-7 [RN]
MFCD04125455 [MDL number]

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

ZINC01390446 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 412.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.0±23.2 °C
    Index of Refraction: 1.657
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.18
    ACD/KOC (pH 5.5): 873.11
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.18
    ACD/KOC (pH 7.4): 873.11
    Polar Surface Area: 49 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 184.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-005 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):  97.96
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.793E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0290
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1871  (months      )
   Biowin4 (Primary Survey Model) :   3.7069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2262
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5936
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.00721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9295 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3663
      Log Koc:  3.564 

 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 = 1.452 (BCF = 28.31)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+006  hours   (7.508E+004 days)
    Half-Life from Model Lake : 1.966E+007  hours   (8.191E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00279         7.35         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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